基础信息
化学式
Ce20Mg19Zn81
MP-ID
mp-569703
元素数
3
位点数
120
密度
6.2652
g/cm³
体积
2,269.34
ų
晶胞参数 a
14.7504
Å
晶胞参数 b
14.7504
Å
晶胞参数 c
14.7504
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°
空间群
F-43m
点群
-43m
晶体系统
Cubic
Bravais 格子
cF
稳定性
Yes
堆积分数
0.7405
能量属性
形成能/原子
-0.25894
eV/atom
能量/原子
-2.35692
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-2.3569
eV/atom
体积/原子
18.91
ų
c/a 比
1.0000
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
11.9567
μB
磁有序
FM
磁性位点数
20
磁化强度/体积
0.005270
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
Zn · 0.675
元素家族
3d-TM
溶质分数
0.325
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
0.8557
高熵判据（>1.0 视为高熵）
混合熵 ΔS
7.1147
J/mol·K
Ω 参数
0.3682
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
13.319%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.2119
越小混合越稳定
VEC
8.917
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-15.297
kJ/mol 且负值为放热混合
熵归一化
0.7789
固溶体倾向
0
相趋势
AM
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-569703
参考引用
The crystal structure and related material properties of Ce20Mg19Zn81 were obtained from the Materials Project database (MP-ID: mp-569703, 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
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样式: Ball & Stick
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原始 CIF 数据
# generated using pymatgen
data_Ce20Mg19Zn81
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.75044141
_cell_length_b 14.75044086
_cell_length_c 14.75044148
_cell_angle_alpha 60.00000072
_cell_angle_beta 60.00000197
_cell_angle_gamma 60.00000129
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce20Mg19Zn81
_chemical_formula_sum 'Ce20 Mg19 Zn81'
_cell_volume 2269.34252714
_cell_formula_units_Z 1
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
Ce Ce0 1 0.15348498 0.15348498 0.15348498 1.0
Ce Ce1 1 0.39803203 0.39803203 0.80590390 1.0
Ce Ce2 1 0.96655422 0.96655422 0.53344578 1.0
Ce Ce3 1 0.17195959 0.17195959 0.82804041 1.0
Ce Ce4 1 0.39803203 0.39803203 0.39803203 1.0
Ce Ce5 1 0.96655422 0.53344578 0.53344578 1.0
Ce Ce6 1 0.80590390 0.39803203 0.39803203 1.0
Ce Ce7 1 0.96655422 0.53344578 0.96655422 1.0
Ce Ce8 1 0.15348498 0.15348498 0.53954505 1.0
Ce Ce9 1 0.15348498 0.53954505 0.15348498 1.0
Ce Ce10 1 0.53954505 0.15348498 0.15348498 1.0
Ce Ce11 1 0.82804041 0.17195959 0.82804041 1.0
Ce Ce12 1 0.39803203 0.80590390 0.39803203 1.0
Ce Ce13 1 0.17195959 0.82804041 0.17195959 1.0
Ce Ce14 1 0.53344578 0.96655422 0.53344578 1.0
Ce Ce15 1 0.82804041 0.17195959 0.17195959 1.0
Ce Ce16 1 0.53344578 0.96655422 0.96655422 1.0
Ce Ce17 1 0.17195959 0.82804041 0.82804041 1.0
Ce Ce18 1 0.53344578 0.53344578 0.96655422 1.0
Ce Ce19 1 0.82804041 0.82804041 0.17195959 1.0
Mg Mg20 1 0.77366944 0.44048772 0.77366944 1.0
Mg Mg21 1 0.44048772 0.77366944 0.77366944 1.0
Mg Mg22 1 0.01217339 0.44048772 0.77366944 1.0
Mg Mg23 1 0.77366944 0.01217339 0.77366944 1.0
Mg Mg24 1 0.77366944 0.77366944 0.44048772 1.0
Mg Mg25 1 0.77366944 0.01217339 0.44048772 1.0
Mg Mg26 1 0.01217339 0.77366944 0.44048772 1.0
Mg Mg27 1 0.44048772 0.01217339 0.77366944 1.0
Mg Mg28 1 0.66784931 0.33215069 0.33215069 1.0
Mg Mg29 1 0.33215069 0.33215069 0.66784931 1.0
Mg Mg30 1 0.33215069 0.66784931 0.66784931 1.0
Mg Mg31 1 0.44048772 0.77366944 0.01217339 1.0
Mg Mg32 1 0.66784931 0.33215069 0.66784931 1.0
Mg Mg33 1 0.77366944 0.77366944 0.01217339 1.0
Mg Mg34 1 0.66784931 0.66784931 0.33215069 1.0
Mg Mg35 1 0.77366944 0.44048772 0.01217339 1.0
Mg Mg36 1 0.25000000 0.25000000 0.25000000 1.0
Mg Mg37 1 0.33215069 0.66784931 0.33215069 1.0
Mg Mg38 1 0.01217339 0.77366944 0.77366944 1.0
Zn Zn39 1 0.20192774 0.38367683 0.38367683 1.0
Zn Zn40 1 0.58712531 0.88668107 0.34914095 1.0
Zn Zn41 1 0.88668107 0.34914095 0.17705267 1.0
Zn Zn42 1 0.23929049 0.92023650 0.92023650 1.0
Zn Zn43 1 0.38367683 0.38367683 0.20192774 1.0
Zn Zn44 1 0.67254411 0.67254411 0.67254411 1.0
Zn Zn45 1 0.17705267 0.34914095 0.88668107 1.0
Zn Zn46 1 0.88668107 0.17705267 0.58712531 1.0
Zn Zn47 1 0.36098360 0.54633880 0.54633880 1.0
Zn Zn48 1 0.58712531 0.88668107 0.17705267 1.0
Zn Zn49 1 0.79712503 0.79712503 0.79712503 1.0
Zn Zn50 1 0.67254411 0.67254411 0.98236768 1.0
Zn Zn51 1 0.54768500 0.73224369 0.17238632 1.0
Zn Zn52 1 0.54768500 0.54768500 0.17238632 1.0
Zn Zn53 1 0.17238632 0.54768500 0.73224369 1.0
Zn Zn54 1 0.38367683 0.20192774 0.03071861 1.0
Zn Zn55 1 0.07143769 0.78568694 0.07143769 1.0
Zn Zn56 1 0.54633880 0.54633880 0.54633880 1.0
Zn Zn57 1 0.78568694 0.07143769 0.07143769 1.0
Zn Zn58 1 0.38367683 0.20192774 0.38367683 1.0
Zn Zn59 1 0.17705267 0.34914095 0.58712531 1.0
Zn Zn60 1 0.34914095 0.58712531 0.17705267 1.0
Zn Zn61 1 0.07143769 0.07143769 0.78568694 1.0
Zn Zn62 1 0.34914095 0.88668107 0.58712531 1.0
Zn Zn63 1 0.00069185 0.70466605 0.00069185 1.0
Zn Zn64 1 0.60862492 0.79712503 0.79712503 1.0
Zn Zn65 1 0.17705267 0.58712531 0.34914095 1.0
Zn Zn66 1 0.17238632 0.73224369 0.54768500 1.0
Zn Zn67 1 0.17705267 0.88668107 0.58712531 1.0
Zn Zn68 1 0.54768500 0.54768500 0.73224369 1.0
Zn Zn69 1 0.73224369 0.54768500 0.54768500 1.0
Zn Zn70 1 0.70466605 0.29395024 0.00069185 1.0
Zn Zn71 1 0.38367683 0.38367683 0.03071861 1.0
Zn Zn72 1 0.29395024 0.70466605 0.00069185 1.0
Zn Zn73 1 0.73224369 0.54768500 0.17238632 1.0
Zn Zn74 1 0.88668107 0.17705267 0.34914095 1.0
Zn Zn75 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn76 1 0.34914095 0.58712531 0.88668107 1.0
Zn Zn77 1 0.98236768 0.67254411 0.67254411 1.0
Zn Zn78 1 0.17705267 0.58712531 0.88668107 1.0
Zn Zn79 1 0.54768500 0.17238632 0.54768500 1.0
Zn Zn80 1 0.17238632 0.54768500 0.54768500 1.0
Zn Zn81 1 0.17705267 0.88668107 0.34914095 1.0
Zn Zn82 1 0.29395024 0.00069185 0.70466605 1.0
Zn Zn83 1 0.70466605 0.00069185 0.29395024 1.0
Zn Zn84 1 0.00069185 0.00069185 0.70466605 1.0
Zn Zn85 1 0.07143769 0.07143769 0.07143769 1.0
Zn Zn86 1 0.03071861 0.20192774 0.38367683 1.0
Zn Zn87 1 0.88668107 0.34914095 0.58712531 1.0
Zn Zn88 1 0.54768500 0.17238632 0.73224369 1.0
Zn Zn89 1 0.38367683 0.03071861 0.38367683 1.0
Zn Zn90 1 0.34914095 0.17705267 0.58712531 1.0
Zn Zn91 1 0.29395024 0.00069185 0.00069185 1.0
Zn Zn92 1 0.58712531 0.34914095 0.88668107 1.0
Zn Zn93 1 0.00069185 0.00069185 0.29395024 1.0
Zn Zn94 1 0.34914095 0.88668107 0.17705267 1.0
Zn Zn95 1 0.03071861 0.38367683 0.20192774 1.0
Zn Zn96 1 0.00069185 0.70466605 0.29395024 1.0
Zn Zn97 1 0.58712531 0.17705267 0.34914095 1.0
Zn Zn98 1 0.54633880 0.36098360 0.54633880 1.0
Zn Zn99 1 0.38367683 0.03071861 0.20192774 1.0
Zn Zn100 1 0.58712531 0.34914095 0.17705267 1.0
Zn Zn101 1 0.79712503 0.79712503 0.60862492 1.0
Zn Zn102 1 0.92023650 0.23929049 0.92023650 1.0
Zn Zn103 1 0.88668107 0.58712531 0.34914095 1.0
Zn Zn104 1 0.54768500 0.73224369 0.54768500 1.0
Zn Zn105 1 0.54633880 0.54633880 0.36098360 1.0
Zn Zn106 1 0.00069185 0.29395024 0.70466605 1.0
Zn Zn107 1 0.92023650 0.92023650 0.23929049 1.0
Zn Zn108 1 0.79712503 0.60862492 0.79712503 1.0
Zn Zn109 1 0.88668107 0.58712531 0.17705267 1.0
Zn Zn110 1 0.00069185 0.29395024 0.00069185 1.0
Zn Zn111 1 0.58712531 0.17705267 0.88668107 1.0
Zn Zn112 1 0.20192774 0.03071861 0.38367683 1.0
Zn Zn113 1 0.70466605 0.00069185 0.00069185 1.0
Zn Zn114 1 0.67254411 0.98236768 0.67254411 1.0
Zn Zn115 1 0.73224369 0.17238632 0.54768500 1.0
Zn Zn116 1 0.03071861 0.38367683 0.38367683 1.0
Zn Zn117 1 0.92023650 0.92023650 0.92023650 1.0
Zn Zn118 1 0.34914095 0.17705267 0.88668107 1.0
Zn Zn119 1 0.20192774 0.38367683 0.03071861 1.0