Sodium ESS Virtual Lab · Dataupdated 2026-09-22

양극 트랙 데이터

Materials Project 프로토타입에 원소 치환을 적용하고 MACE-MP-0으로 완화해 얻은 전압·부피변화·혼합에너지. 비활성 치환은 산화환원 전자 예산으로 용량을 제한한다.

개요

캠페인	M02-cathode-substitution
스테이지	rank
라운드	5
후보 조성	107
MLIP 평가	59
Pareto	23
모델	MACE-MP-0 medium (rtx4080 CUDA)
최근 실행	MLIP r5: 후보 10개(29/29 구조 OK) · NS5 (Linux, NVIDIA GeForce RTX 4080 Laptop GPU+cuEquivariance)

기준 계열 (치환 없음, MLIP 전압·탈소듐 부피변화)

id	family	formula	sub	role	voltage_V	dvol_pct	capacity_mAh_g	energy_density_Wh_kg	abundance_log	converged	max_disp_A	hardware
NVPF\|base\|0.0	NVPF	Na3V2P2O8F3	–	cathode	3.373	-3.35	128.3	432.7	2.08	예	0.56	NS5 (Windows, NVIDIA GeForce RTX 4080 Laptop GPU)
NASICON_NVP\|base\|0.0	NASICON_NVP	Na3V2(PO4)3	–	cathode	3.143	-4.91	117.6	369.6	2.08	예	0.5	NS5 (Windows, NVIDIA GeForce RTX 4080 Laptop GPU)
O3_NaFeO2\|base\|0.0	O3_NaFeO2	NaFeO2	–	cathode	3.256	-1.4	120.9	393.6	4.75	예	1.31	NS5 (Windows, NVIDIA GeForce RTX 4080 Laptop GPU)
O3_NaMnO2\|base\|0.0	O3_NaMnO2	NaMnO2	–	cathode	2.359	-4.72	121.9	287.6	2.98	예	0.91	NS5 (Windows, NVIDIA GeForce RTX 4080 Laptop GPU)
O3_NaNiMnO2\|base\|0.0	O3_NaNiMnO2	Na2MnNiO4	–	cathode	2.396	-4.32	119.9	287.3	1.92	예	1.64	NS5 (Windows, NVIDIA GeForce RTX 4080 Laptop GPU)
Na2FePO4F\|base\|0.0	Na2FePO4F	Na2FePO4F	–	cathode	3.146	-2.19	124.2	390.7	4.75	예	0.49	NS5 (Windows, NVIDIA GeForce RTX 4080 Laptop GPU)
Na2MnPO4F\|base\|0.0	Na2MnPO4F	Na2MnPO4F	–	cathode	3.437	-8.28	124.7	428.6	2.98	예	0.96	NS5 (Windows, NVIDIA GeForce RTX 4080 Laptop GPU)
MixedPoly_Fe\|base\|0.0	MixedPoly_Fe	Na4Fe3P4O15	–	cathode	3.13	-3.37	129	403.8	4.75	예	1.47	NS5 (Windows, NVIDIA GeForce RTX 4080 Laptop GPU)
Olivine_NaFePO4\|base\|0.0	Olivine_NaFePO4	NaFePO4	–	cathode	3.041	-13.33	154.2	468.9	4.75	예	0.49	NS5 (Windows, NVIDIA GeForce RTX 4080 Laptop GPU)

Pareto 후보 (치환 조성)

id	family	formula	sub	frac	role	voltage_V	dvol_pct	capacity_mAh_g	energy_density_Wh_kg	abundance_log	converged	max_disp_A	hardware
Olivine_NaFePO4\|Ni\|0.5	Olivine_NaFePO4	Na1Fe0.5Ni0.5P1O4	Ni	0.5	cathode	3.688	-11.64	152.9	563.9	1.92	예	0.55	NS5 (Linux, NVIDIA GeForce RTX 4080 Laptop GPU+cuEquivariance)
Olivine_NaFePO4\|Mn\|0.5	Olivine_NaFePO4	Na1Mn0.5Fe0.5P1O4	Mn	0.5	cathode	3.255	-13.1	154.6	503.2	2.98	예	0.43	NS5 (Windows, NVIDIA GeForce RTX 4080 Laptop GPU)
NVPF\|Mn\|0.5	NVPF	Na3MnVP2O8F3	Mn	0.5	cathode	3.821	-2.92	127.1	485.7	2.08	예	0.71	NS5 (Linux, NVIDIA GeForce RTX 4080 Laptop GPU+cuEquivariance)
MixedPoly_Fe\|Ni\|0.333	MixedPoly_Fe	Na4Fe2NiP4O15	Ni	0.3333	cathode	3.571	-2.72	128.4	458.5	1.92	예	1.48	NS5 (Linux, NVIDIA GeForce RTX 4080 Laptop GPU+cuEquivariance)
NVPF\|Fe\|0.25	NVPF	Na3V1.5Fe0.5P2O8F3	Fe	0.25	cathode	3.554	-2.69	127.6	453.4	2.08	예	0.58	NS5 (Linux, NVIDIA GeForce RTX 4080 Laptop GPU+cuEquivariance)
NVPF\|Cr\|0.25	NVPF	Na3V1.5Cr0.5P2O8F3	Cr	0.25	cathode	3.525	-2.65	128.1	451.6	2.01	예	0.6	NS5 (Linux, NVIDIA GeForce RTX 4080 Laptop GPU+cuEquivariance)
O3_NaFeO2\|Al\|0.5	O3_NaFeO2	Na1Al0.5Fe0.5O2	Al	0.5	cathode	3.063	-2.07	139	425.8	4.75	예	1.52	NS5 (Windows, NVIDIA GeForce RTX 4080 Laptop GPU)
Na2FePO4F\|Ni\|0.25	Na2FePO4F	Na2Fe0.75Ni0.25P1O4F1	Ni	0.25	cathode	3.429	-1.54	123.8	424.5	1.92	예	0.45	NS5 (Linux, NVIDIA GeForce RTX 4080 Laptop GPU+cuEquivariance)
Na2FePO4F\|Mn\|0.5	Na2FePO4F	Na2Mn0.5Fe0.5P1O4F1	Mn	0.5	cathode	3.409	-2.91	124.5	424.4	2.98	예	0.54	NS5 (Windows, NVIDIA GeForce RTX 4080 Laptop GPU)
Na2FePO4F\|Mn\|0.25	Na2FePO4F	Na2Mn0.25Fe0.75P1O4F1	Mn	0.25	cathode	3.279	-2.35	124.3	407.5	2.98	예	0.51	NS5 (Windows, NVIDIA GeForce RTX 4080 Laptop GPU)
O3_NaFeO2\|Al\|0.25	O3_NaFeO2	Na1Al0.25Fe0.75O2	Al	0.25	cathode	3.148	-1.63	129.3	407.1	4.75	예	1.65	NS5 (Windows, NVIDIA GeForce RTX 4080 Laptop GPU)
Na2MnPO4F\|Fe\|0.5	Na2MnPO4F	Na2Mn0.5Fe0.5P1O4F1	Fe	0.5	cathode	3.185	-7.85	124.5	396.5	2.98	예	0.98	NS5 (Windows, NVIDIA GeForce RTX 4080 Laptop GPU)

이론 에너지밀도 상위

id	family	formula	sub	frac	role	voltage_V	dvol_pct	capacity_mAh_g	energy_density_Wh_kg	abundance_log	converged	max_disp_A	hardware
Olivine_NaFePO4\|Ni\|0.5	Olivine_NaFePO4	Na1Fe0.5Ni0.5P1O4	Ni	0.5	cathode	3.688	-11.64	152.9	563.9	1.92	예	0.55	NS5 (Linux, NVIDIA GeForce RTX 4080 Laptop GPU+cuEquivariance)
Olivine_NaFePO4\|Co\|0.5	Olivine_NaFePO4	Na1Fe0.5Co0.5P1O4	Co	0.5	cathode	3.502	-12.03	152.8	535.1	1.4	예	0.53	NS5 (Linux, NVIDIA GeForce RTX 4080 Laptop GPU+cuEquivariance)
Olivine_NaFePO4\|Ni\|0.25	Olivine_NaFePO4	Na1Fe0.75Ni0.25P1O4	Ni	0.25	cathode	3.34	-12.16	153.6	513	1.92	예	0.49	NS5 (Linux, NVIDIA GeForce RTX 4080 Laptop GPU+cuEquivariance)
Olivine_NaFePO4\|Mn\|0.5	Olivine_NaFePO4	Na1Mn0.5Fe0.5P1O4	Mn	0.5	cathode	3.255	-13.1	154.6	503.2	2.98	예	0.43	NS5 (Windows, NVIDIA GeForce RTX 4080 Laptop GPU)
Olivine_NaFePO4\|Co\|0.25	Olivine_NaFePO4	Na1Fe0.75Co0.25P1O4	Co	0.25	cathode	3.267	-12.24	153.5	501.4	1.4	예	0.48	NS5 (Linux, NVIDIA GeForce RTX 4080 Laptop GPU+cuEquivariance)
Olivine_NaFePO4\|Mn\|0.25	Olivine_NaFePO4	Na1Mn0.25Fe0.75P1O4	Mn	0.25	cathode	3.151	-13.25	154.4	486.5	2.98	예	0.44	NS5 (Windows, NVIDIA GeForce RTX 4080 Laptop GPU)
NVPF\|Mn\|0.5	NVPF	Na3MnVP2O8F3	Mn	0.5	cathode	3.821	-2.92	127.1	485.7	2.08	예	0.71	NS5 (Linux, NVIDIA GeForce RTX 4080 Laptop GPU+cuEquivariance)
NVPF\|Mn\|0.25	NVPF	Na3Mn0.5V1.5P2O8F3	Mn	0.25	cathode	3.613	-3.99	127.7	461.4	2.08	예	0.65	NS5 (Linux, NVIDIA GeForce RTX 4080 Laptop GPU+cuEquivariance)

계열 정의

NVPF

3개 항목

role	cathode
base	Na3V2(PO4)2F3
prototype	예

NASICON_NVP

3개 항목

role	cathode
base	Na3V2(PO4)3
prototype	예

O3_NaFeO2

3개 항목

role	cathode
base	NaFeO2
prototype	예

O3_NaMnO2

3개 항목

role	cathode
base	NaMnO2
prototype	예

O3_NaNiMnO2

3개 항목

role	cathode
base	Na2NiMnO4
prototype	예

Na2FePO4F

3개 항목

role	cathode
base	Na2FePO4F
prototype	예

Na2MnPO4F

3개 항목

role	cathode
base	Na2MnPO4F
prototype	예

MixedPoly_Fe

3개 항목

role	cathode
base	Na4Fe3(PO4)2P2O7
prototype	예

Olivine_NaFePO4

3개 항목

role	cathode
base	NaFePO4
prototype	예

NTP_anode

3개 항목

role	anode
base	NaTi2(PO4)3
prototype	예

Na2Ti3O7_anode

3개 항목

role	anode
base	Na2Ti3O7
prototype	예

주의

전압은 MLIP(MACE-MP-0) 값 — 기준 계열 NVPF 3.37 V vs 문헌 3.9 V 로 ~0.5 V 과소 경향; 계열 기준 대비 ΔV 를 함께 볼 것
훌(hull) 상 열역학 안정성은 미계산 — ΔE_mix(말단조성 대비 고용체 혼합에너지, >0 상분리 경향)가 프록시
이론용량·추출 Na 는 min(계열 가역분율, 산화환원 전자 예산) — Mg·Al·Ti(4+)·Zr 는 비활성으로 용량을 깎는다(DERIVED 규칙)
음극 계열(Na 삽입)은 2차 캠페인 — 현재 대수 스크리닝만