Mn2CuO4
高熵材料 HEA 传统材料 TRAMP-ID: mp-685330 · 空间群: P3m1 (#156)
基础信息
化学式
Mn2CuO4
MP-ID
mp-685330
元素数
3
位点数
42
密度
5.0325
g/cm³
体积
470.04
ų
晶胞参数 a
6.0591
Å
晶胞参数 b
6.0591
Å
晶胞参数 c
14.7841
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
空间群
P3m1
点群
3m
晶体系统
Trigonal
布拉维格子
Trigonal P
稳定性
否
堆积分数
0.7400
X 射线衍射
衍射图谱
横轴为 2θ (°)，纵轴为相对强度，CuKa ， λ=1.5406 Å
衍射峰（Top 24）
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 17.94 | 4.9451 | 18.0 | (1,0,-1,1) |
| 18.00 | 4.9280 | 4.9 | (0,0,0,3) |
| 20.76 | 4.2788 | 1.1 | (1,0,-1,2) |
| 29.48 | 3.0295 | 53.2 | (2,-1,-1,0) |
| 29.56 | 3.0217 | 40.9 | (1,0,-1,4) |
| 34.73 | 2.5833 | 61.5 | (2,0,-2,1) |
| 34.76 | 2.5809 | 50.0 | (1,1,-2,3) |
| 34.76 | 2.5809 | 100.0 | (2,-1,-1,3) |
| 34.83 | 2.5760 | 71.6 | (1,0,-1,5) |
| 36.33 | 2.4725 | 17.7 | (2,0,-2,2) |
| 36.46 | 2.4640 | 5.0 | (0,0,0,6) |
| 42.24 | 2.1394 | 32.1 | (2,0,-2,4) |
| 42.24 | 2.1394 | 16.0 | (2,-2,0,4) |
| 52.30 | 1.7491 | 6.2 | (3,0,-3,0) |
| 52.30 | 1.7491 | 3.1 | (3,-3,0,0) |
| 52.35 | 1.7476 | 8.7 | (3,-1,-2,4) |
| 52.35 | 1.7476 | 4.4 | (3,-2,-1,4) |
| 52.50 | 1.7431 | 10.0 | (1,0,-1,8) |
| 55.77 | 1.6484 | 24.1 | (3,0,-3,3) |
| 55.77 | 1.6484 | 12.0 | (3,-3,0,3) |
| 55.82 | 1.6471 | 15.1 | (2,1,-3,5) |
| 55.82 | 1.6471 | 30.1 | (3,-1,-2,5) |
| 55.89 | 1.6452 | 20.2 | (2,0,-2,7) |
| 55.98 | 1.6427 | 3.0 | (0,0,0,9) |
能量属性
形成能/原子
-1.64378
eV/atom
能量/原子
-7.67450
eV/atom
凸包距离
0.0641
eV/atom
未修正能量
-6.8054
eV/atom
体积/原子
11.19
ų
c/a 比
2.4400
电子属性
金属性
金属
带隙
0
eV
直接带隙
否
导带底 CBM
N/A
eV
磁性属性
磁性
是
总磁矩
46.6999
μB
磁有序
FiM
磁性位点数
18
磁化强度/体积
0.099350
μB/ų
弹性属性
弹性数据暂不开放
特征分析
组成概览
元素组成（原子分数）
组成信息
主元 / 基质元素
O · 0.571
元素家族
Metalloid-Nonmetal
溶质分数
0.429
间隙分数
0.000
高熵合金特征
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
0.9557
高熵判据（>1.0 视为高熵）
混合熵 ΔS
7.9457
J/mol·K
Ω 参数
8.0218
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
37.502%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.8842
越小混合越稳定
价电子浓度 VEC
5.857
价电子浓度，影响相稳定性
混合焓 ΔH_mix
0.653
kJ/mol 且负值为放热混合
熵归一化
0.8699
固溶体倾向
0
相趋势
IM
传统材料特征
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.519
家族
O-rich Multi-Component
基质元素
O · 0.571
关联任务
关联的计算任务 ID（1 个）
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-685330
参考引用
The crystal structure and related material properties of Mn2CuO4 were obtained from the Materials Project database (MP-ID: mp-685330, database version v2026.04.13).
文献引用
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
BibTeX
@article{Horton2025,
author = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
title = {Accelerated data-driven materials science with the Materials Project},
journal = {Nature Materials},
year = {2025},
volume = {24},
number = {10},
pages = {1522--1532},
month = {oct},
doi = {10.1038/s41563-025-02272-0},
issn = {1476-4660},
url = {https://doi.org/10.1038/s41563-025-02272-0},
abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
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原始 CIF 数据
# generated using pymatgen
data_Mn2CuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05905117
_cell_length_b 6.05905117
_cell_length_c 14.78408500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999097
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2CuO4
_chemical_formula_sum 'Mn12 Cu6 O24'
_cell_volume 470.03950791
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.00229400 1.0
Mn Mn1 1 0.16769400 0.83230600 0.79159500 1.0
Mn Mn2 1 0.66461200 0.83230600 0.79159500 1.0
Mn Mn3 1 0.66666700 0.33333300 0.66946500 1.0
Mn Mn4 1 0.16769400 0.33538800 0.79159500 1.0
Mn Mn5 1 0.83463400 0.16536600 0.45790100 1.0
Mn Mn6 1 0.33073100 0.16536600 0.45790100 1.0
Mn Mn7 1 0.83463400 0.66926900 0.45790100 1.0
Mn Mn8 1 0.49972900 0.50027100 0.12616400 1.0
Mn Mn9 1 0.00054100 0.50027100 0.12616400 1.0
Mn Mn10 1 0.66666700 0.33333300 0.29268800 1.0
Mn Mn11 1 0.49972900 0.99945900 0.12616400 1.0
Cu Cu12 1 0.66666700 0.33333300 0.91548500 1.0
Cu Cu13 1 0.33333300 0.66666700 0.58038300 1.0
Cu Cu14 1 0.33333300 0.66666700 0.95810100 1.0
Cu Cu15 1 0.00000000 0.00000000 0.24976100 1.0
Cu Cu16 1 0.00000000 0.00000000 0.62367900 1.0
Cu Cu17 1 0.33333300 0.66666700 0.33359200 1.0
O O18 1 0.48547700 0.97095400 0.86597900 1.0
O O19 1 0.02904600 0.51452300 0.86597900 1.0
O O20 1 0.33333300 0.66666700 0.71404100 1.0
O O21 1 0.15280100 0.30560200 0.53240800 1.0
O O22 1 0.84935100 0.15064900 0.71704900 1.0
O O23 1 0.48547700 0.51452300 0.86597900 1.0
O O24 1 0.00000000 0.00000000 0.86601000 1.0
O O25 1 0.69439800 0.84719900 0.53240800 1.0
O O26 1 0.30129700 0.15064900 0.71704900 1.0
O O27 1 0.00000000 0.00000000 0.38319500 1.0
O O28 1 0.81718300 0.63436700 0.20314900 1.0
O O29 1 0.51563700 0.48436300 0.38025900 1.0
O O30 1 0.84935100 0.69870300 0.71704900 1.0
O O31 1 0.15280100 0.84719900 0.53240800 1.0
O O32 1 0.66666700 0.33333300 0.53055100 1.0
O O33 1 0.36563300 0.18281700 0.20314900 1.0
O O34 1 0.96872500 0.48436300 0.38025900 1.0
O O35 1 0.66666700 0.33333300 0.04960400 1.0
O O36 1 0.81718300 0.18281700 0.20314900 1.0
O O37 1 0.51563700 0.03127500 0.38025900 1.0
O O38 1 0.18180700 0.81819300 0.05201000 1.0
O O39 1 0.33333300 0.66666700 0.20161300 1.0
O O40 1 0.63638500 0.81819300 0.05201000 1.0
O O41 1 0.18180700 0.36361500 0.05201000 1.0
