基础信息
化学式
Ca21(Zn18Ni)2
MP-ID
mp-570883
元素数
3
位点数
118
密度
4.3371
g/cm³
体积
2,537.45
ų
晶胞参数 a
15.3098
Å
晶胞参数 b
15.3098
Å
晶胞参数 c
15.3098
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°
空间群
Fd-3m
点群
m-3m
晶体系统
Cubic
Bravais 格子
cF
稳定性
No
堆积分数
0.7405
能量属性
形成能/原子
-0.28339
eV/atom
能量/原子
-1.96184
eV/atom
凸包距离
0.0077
eV/atom
未修正能量
-1.9618
eV/atom
体积/原子
21.50
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
No
总磁矩
0.2833
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000110
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 · 0.610
元素家族
3d-TM
溶质分数
0.390
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
0.7838
高熵判据（>1.0 视为高熵）
混合熵 ΔS
6.5169
J/mol·K
Ω 参数
0.2502
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
19.521%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.3212
越小混合越稳定
VEC
8.373
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-22.867
kJ/mol 且负值为放热混合
熵归一化
0.7135
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-570883
参考引用
The crystal structure and related material properties of Ca21(Zn18Ni)2 were obtained from the Materials Project database (MP-ID: mp-570883, 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
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# generated using pymatgen
data_Ca21(Zn18Ni)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.30984469
_cell_length_b 15.30984469
_cell_length_c 15.30984469
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca21(Zn18Ni)2
_chemical_formula_sum 'Ca42 Zn72 Ni4'
_cell_volume 2537.44920583
_cell_formula_units_Z 2
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
Ca Ca0 1 0.79598200 0.06800600 0.06800600 1.0
Ca Ca1 1 0.39075600 0.99686400 0.61551600 1.0
Ca Ca2 1 0.84354500 0.84354500 0.46936600 1.0
Ca Ca3 1 0.84354500 0.46936600 0.84354500 1.0
Ca Ca4 1 0.99686400 0.61551600 0.99686400 1.0
Ca Ca5 1 0.75000000 0.75000000 0.75000000 1.0
Ca Ca6 1 0.84354500 0.84354500 0.84354500 1.0
Ca Ca7 1 0.18199400 0.18199400 0.18199400 1.0
Ca Ca8 1 0.06800600 0.06800600 0.06800600 1.0
Ca Ca9 1 0.99686400 0.39075600 0.99686400 1.0
Ca Ca10 1 0.25313600 0.85924400 0.25313600 1.0
Ca Ca11 1 0.63448400 0.25313600 0.25313600 1.0
Ca Ca12 1 0.40645500 0.78063400 0.40645500 1.0
Ca Ca13 1 0.61551600 0.99686400 0.39075600 1.0
Ca Ca14 1 0.85924400 0.25313600 0.63448400 1.0
Ca Ca15 1 0.99686400 0.99686400 0.39075600 1.0
Ca Ca16 1 0.18199400 0.45401800 0.18199400 1.0
Ca Ca17 1 0.06800600 0.06800600 0.79598200 1.0
Ca Ca18 1 0.45401800 0.18199400 0.18199400 1.0
Ca Ca19 1 0.25313600 0.63448400 0.85924400 1.0
Ca Ca20 1 0.99686400 0.99686400 0.61551600 1.0
Ca Ca21 1 0.63448400 0.25313600 0.85924400 1.0
Ca Ca22 1 0.85924400 0.63448400 0.25313600 1.0
Ca Ca23 1 0.78063400 0.40645500 0.40645500 1.0
Ca Ca24 1 0.40645500 0.40645500 0.78063400 1.0
Ca Ca25 1 0.40645500 0.40645500 0.40645500 1.0
Ca Ca26 1 0.46936600 0.84354500 0.84354500 1.0
Ca Ca27 1 0.39075600 0.99686400 0.99686400 1.0
Ca Ca28 1 0.39075600 0.61551600 0.99686400 1.0
Ca Ca29 1 0.25313600 0.63448400 0.25313600 1.0
Ca Ca30 1 0.99686400 0.61551600 0.39075600 1.0
Ca Ca31 1 0.18199400 0.18199400 0.45401800 1.0
Ca Ca32 1 0.50000000 0.50000000 0.50000000 1.0
Ca Ca33 1 0.25313600 0.25313600 0.85924400 1.0
Ca Ca34 1 0.99686400 0.39075600 0.61551600 1.0
Ca Ca35 1 0.61551600 0.99686400 0.99686400 1.0
Ca Ca36 1 0.61551600 0.39075600 0.99686400 1.0
Ca Ca37 1 0.25313600 0.25313600 0.63448400 1.0
Ca Ca38 1 0.63448400 0.85924400 0.25313600 1.0
Ca Ca39 1 0.85924400 0.25313600 0.25313600 1.0
Ca Ca40 1 0.06800600 0.79598200 0.06800600 1.0
Ca Ca41 1 0.25313600 0.85924400 0.63448400 1.0
Zn Zn42 1 0.99433200 0.39859400 0.20847900 1.0
Zn Zn43 1 0.85140600 0.25566800 0.04152100 1.0
Zn Zn44 1 0.73582500 0.08710300 0.73582500 1.0
Zn Zn45 1 0.04152100 0.85140600 0.85140600 1.0
Zn Zn46 1 0.73582500 0.08710300 0.44124600 1.0
Zn Zn47 1 0.85140600 0.85140600 0.25566800 1.0
Zn Zn48 1 0.80875400 0.16289700 0.51417500 1.0
Zn Zn49 1 0.99433200 0.20847900 0.39859400 1.0
Zn Zn50 1 0.61732200 0.61732200 0.96651900 1.0
Zn Zn51 1 0.73582500 0.73582500 0.44124600 1.0
Zn Zn52 1 0.04152100 0.25566800 0.85140600 1.0
Zn Zn53 1 0.51417500 0.80875400 0.51417500 1.0
Zn Zn54 1 0.08710300 0.73582500 0.73582500 1.0
Zn Zn55 1 0.45116400 0.28348100 0.63267800 1.0
Zn Zn56 1 0.85140600 0.04152100 0.25566800 1.0
Zn Zn57 1 0.45116400 0.63267800 0.28348100 1.0
Zn Zn58 1 0.08710300 0.44124600 0.73582500 1.0
Zn Zn59 1 0.96651900 0.79883600 0.61732200 1.0
Zn Zn60 1 0.51417500 0.16289700 0.51417500 1.0
Zn Zn61 1 0.63267800 0.45116400 0.63267800 1.0
Zn Zn62 1 0.25566800 0.85140600 0.85140600 1.0
Zn Zn63 1 0.08710300 0.73582500 0.44124600 1.0
Zn Zn64 1 0.20847900 0.39859400 0.39859400 1.0
Zn Zn65 1 0.28348100 0.63267800 0.63267800 1.0
Zn Zn66 1 0.63267800 0.63267800 0.45116400 1.0
Zn Zn67 1 0.73582500 0.73582500 0.08710300 1.0
Zn Zn68 1 0.39859400 0.39859400 0.99433200 1.0
Zn Zn69 1 0.44124600 0.73582500 0.73582500 1.0
Zn Zn70 1 0.63267800 0.45116400 0.28348100 1.0
Zn Zn71 1 0.61732200 0.79883600 0.96651900 1.0
Zn Zn72 1 0.51417500 0.51417500 0.16289700 1.0
Zn Zn73 1 0.96651900 0.61732200 0.61732200 1.0
Zn Zn74 1 0.51417500 0.80875400 0.16289700 1.0
Zn Zn75 1 0.61732200 0.79883600 0.61732200 1.0
Zn Zn76 1 0.04152100 0.85140600 0.25566800 1.0
Zn Zn77 1 0.61732200 0.96651900 0.61732200 1.0
Zn Zn78 1 0.80875400 0.51417500 0.51417500 1.0
Zn Zn79 1 0.51417500 0.51417500 0.80875400 1.0
Zn Zn80 1 0.39859400 0.20847900 0.99433200 1.0
Zn Zn81 1 0.80875400 0.51417500 0.16289700 1.0
Zn Zn82 1 0.39859400 0.20847900 0.39859400 1.0
Zn Zn83 1 0.73582500 0.44124600 0.73582500 1.0
Zn Zn84 1 0.28348100 0.63267800 0.45116400 1.0
Zn Zn85 1 0.61732200 0.61732200 0.79883600 1.0
Zn Zn86 1 0.39859400 0.39859400 0.20847900 1.0
Zn Zn87 1 0.73582500 0.44124600 0.08710300 1.0
Zn Zn88 1 0.16289700 0.51417500 0.80875400 1.0
Zn Zn89 1 0.99433200 0.39859400 0.39859400 1.0
Zn Zn90 1 0.61732200 0.96651900 0.79883600 1.0
Zn Zn91 1 0.25566800 0.85140600 0.04152100 1.0
Zn Zn92 1 0.79883600 0.61732200 0.96651900 1.0
Zn Zn93 1 0.85140600 0.25566800 0.85140600 1.0
Zn Zn94 1 0.20847900 0.99433200 0.39859400 1.0
Zn Zn95 1 0.45116400 0.63267800 0.63267800 1.0
Zn Zn96 1 0.16289700 0.80875400 0.51417500 1.0
Zn Zn97 1 0.51417500 0.16289700 0.80875400 1.0
Zn Zn98 1 0.39859400 0.99433200 0.20847900 1.0
Zn Zn99 1 0.96651900 0.61732200 0.79883600 1.0
Zn Zn100 1 0.28348100 0.45116400 0.63267800 1.0
Zn Zn101 1 0.39859400 0.99433200 0.39859400 1.0
Zn Zn102 1 0.79883600 0.61732200 0.61732200 1.0
Zn Zn103 1 0.44124600 0.08710300 0.73582500 1.0
Zn Zn104 1 0.63267800 0.28348100 0.45116400 1.0
Zn Zn105 1 0.79883600 0.96651900 0.61732200 1.0
Zn Zn106 1 0.63267800 0.28348100 0.63267800 1.0
Zn Zn107 1 0.85140600 0.85140600 0.04152100 1.0
Zn Zn108 1 0.25566800 0.04152100 0.85140600 1.0
Zn Zn109 1 0.85140600 0.04152100 0.85140600 1.0
Zn Zn110 1 0.20847900 0.39859400 0.99433200 1.0
Zn Zn111 1 0.16289700 0.51417500 0.51417500 1.0
Zn Zn112 1 0.63267800 0.63267800 0.28348100 1.0
Zn Zn113 1 0.44124600 0.73582500 0.08710300 1.0
Ni Ni114 1 0.12500000 0.62500000 0.62500000 1.0
Ni Ni115 1 0.62500000 0.62500000 0.12500000 1.0
Ni Ni116 1 0.62500000 0.62500000 0.62500000 1.0
Ni Ni117 1 0.62500000 0.12500000 0.62500000 1.0
