基础信息
化学式
Mg2Co12As7
MP-ID
mp-569003
元素数
3
位点数
84
密度
7.7768
g/cm³
体积
1,093.47
ų
晶胞参数 a
3.6553
Å
晶胞参数 b
12.0232
Å
晶胞参数 c
24.8809
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
Pnma
点群
mmm
晶体系统
Orthorhombic
Bravais 格子
oP
稳定性
Yes
堆积分数
-
能量属性
形成能/原子
-0.25660
eV/atom
能量/原子
-6.04483
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-6.0448
eV/atom
体积/原子
13.02
ų
c/a 比
6.8068
电子属性
金属性
金属
带隙
0
eV
直接带隙
No
CBM
N/A
eV
磁性属性
磁性
Yes
总磁矩
1.4101
μB
磁有序
FiM
磁性位点数
29
磁化强度/体积
0.001290
μB/ų
弹性属性
弹性数据暂不开放
特征分析
元素组成（原子分数）
组成信息
主元 / 基质元素
Co · 0.571
元素家族
3d-TM
溶质分数
0.429
间隙分数
0.000
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
0.9099
高熵判据（>1.0 视为高熵）
混合熵 ΔS
7.5651
J/mol·K
Ω 参数
1.6992
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
9.798%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.2426
越小混合越稳定
VEC
6.333
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-6.507
kJ/mol 且负值为放热混合
熵归一化
0.8282
固溶体倾向
0
相趋势
IM
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-569003
参考引用
The crystal structure and related material properties of Mg2Co12As7 were obtained from the Materials Project database (MP-ID: mp-569003, 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
晶体结构 3D 渲染
加载 3D 结构...
样式: Ball & Stick
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原始 CIF 数据
# generated using pymatgen
data_Mg2Co12As7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65529500
_cell_length_b 12.02318200
_cell_length_c 24.88085300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Co12As7
_chemical_formula_sum 'Mg8 Co48 As28'
_cell_volume 1093.47062085
_cell_formula_units_Z 4
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
Mg Mg0 1 0.75000000 0.31021300 0.88441000 1.0
Mg Mg1 1 0.25000000 0.18978700 0.38441000 1.0
Mg Mg2 1 0.25000000 0.68978700 0.11559000 1.0
Mg Mg3 1 0.25000000 0.71360300 0.82098700 1.0
Mg Mg4 1 0.75000000 0.81021300 0.61559000 1.0
Mg Mg5 1 0.75000000 0.28639700 0.17901300 1.0
Mg Mg6 1 0.75000000 0.78639700 0.32098700 1.0
Mg Mg7 1 0.25000000 0.21360300 0.67901300 1.0
Co Co8 1 0.75000000 0.79211500 0.18802700 1.0
Co Co9 1 0.25000000 0.47413600 0.18586900 1.0
Co Co10 1 0.25000000 0.66998500 0.23921600 1.0
Co Co11 1 0.25000000 0.99184600 0.60851800 1.0
Co Co12 1 0.75000000 0.29211500 0.31197300 1.0
Co Co13 1 0.75000000 0.50180700 0.27053000 1.0
Co Co14 1 0.25000000 0.97413600 0.31413100 1.0
Co Co15 1 0.25000000 0.44007800 0.62224400 1.0
Co Co16 1 0.75000000 0.33001500 0.76078400 1.0
Co Co17 1 0.25000000 0.67324400 0.95969700 1.0
Co Co18 1 0.25000000 0.19426800 0.09070000 1.0
Co Co19 1 0.25000000 0.49819400 0.72947000 1.0
Co Co20 1 0.75000000 0.32675600 0.04030300 1.0
Co Co21 1 0.75000000 0.51457900 0.54375900 1.0
Co Co22 1 0.75000000 0.00180600 0.22947000 1.0
Co Co23 1 0.75000000 0.55992200 0.37775600 1.0
Co Co24 1 0.25000000 0.17324400 0.54030300 1.0
Co Co25 1 0.25000000 0.94007800 0.87775600 1.0
Co Co26 1 0.75000000 0.08018800 0.84885600 1.0
Co Co27 1 0.25000000 0.68712300 0.51421100 1.0
Co Co28 1 0.75000000 0.01457900 0.95624100 1.0
Co Co29 1 0.75000000 0.52586400 0.81413100 1.0
Co Co30 1 0.75000000 0.31287700 0.48578900 1.0
Co Co31 1 0.75000000 0.81287700 0.01421100 1.0
Co Co32 1 0.75000000 0.05992200 0.12224400 1.0
Co Co33 1 0.75000000 0.80573200 0.90930000 1.0
Co Co34 1 0.25000000 0.51060500 0.03619200 1.0
Co Co35 1 0.75000000 0.83001500 0.73921600 1.0
Co Co36 1 0.25000000 0.18712300 0.98578900 1.0
Co Co37 1 0.25000000 0.48542100 0.45624100 1.0
Co Co38 1 0.75000000 0.00815400 0.39148200 1.0
Co Co39 1 0.25000000 0.49184600 0.89148200 1.0
Co Co40 1 0.25000000 0.01060500 0.46380800 1.0
Co Co41 1 0.25000000 0.41981200 0.34885600 1.0
Co Co42 1 0.75000000 0.50815400 0.10851800 1.0
Co Co43 1 0.25000000 0.16998500 0.26078400 1.0
Co Co44 1 0.75000000 0.58018800 0.65114400 1.0
Co Co45 1 0.75000000 0.02586400 0.68586900 1.0
Co Co46 1 0.25000000 0.98542100 0.04375900 1.0
Co Co47 1 0.25000000 0.99819300 0.77053000 1.0
Co Co48 1 0.25000000 0.91981200 0.15114400 1.0
Co Co49 1 0.25000000 0.20788500 0.81197300 1.0
Co Co50 1 0.75000000 0.48939500 0.96380800 1.0
Co Co51 1 0.75000000 0.82675600 0.45969700 1.0
Co Co52 1 0.25000000 0.70788500 0.68802700 1.0
Co Co53 1 0.25000000 0.69426800 0.40930000 1.0
Co Co54 1 0.75000000 0.30573200 0.59070000 1.0
Co Co55 1 0.75000000 0.98939500 0.53619200 1.0
As As56 1 0.75000000 0.12704400 0.47003800 1.0
As As57 1 0.75000000 0.62704400 0.02996200 1.0
As As58 1 0.75000000 0.89414900 0.82473600 1.0
As As59 1 0.25000000 0.37309600 0.53581200 1.0
As As60 1 0.25000000 0.10585100 0.17526400 1.0
As As61 1 0.25000000 0.87295600 0.52996200 1.0
As As62 1 0.25000000 0.86188800 0.23969400 1.0
As As63 1 0.75000000 0.10039700 0.31039100 1.0
As As64 1 0.75000000 0.11895100 0.60400400 1.0
As As65 1 0.25000000 0.37295600 0.97003800 1.0
As As66 1 0.25000000 0.88104900 0.39599600 1.0
As As67 1 0.75000000 0.37423300 0.40048800 1.0
As As68 1 0.75000000 0.13811200 0.76030600 1.0
As As69 1 0.25000000 0.87309600 0.96418800 1.0
As As70 1 0.25000000 0.12576700 0.90048800 1.0
As As71 1 0.75000000 0.39414900 0.67526400 1.0
As As72 1 0.75000000 0.62690400 0.46418800 1.0
As As73 1 0.25000000 0.38104900 0.10400400 1.0
As As74 1 0.25000000 0.62576700 0.59951200 1.0
As As75 1 0.25000000 0.89960300 0.68960900 1.0
As As76 1 0.75000000 0.61895100 0.89599600 1.0
As As77 1 0.25000000 0.36188800 0.26030600 1.0
As As78 1 0.75000000 0.87423300 0.09951200 1.0
As As79 1 0.25000000 0.39960300 0.81039100 1.0
As As80 1 0.75000000 0.60039700 0.18960900 1.0
As As81 1 0.75000000 0.63811200 0.73969400 1.0
As As82 1 0.25000000 0.60585100 0.32473600 1.0
As As83 1 0.75000000 0.12690400 0.03581200 1.0