基础信息
化学式
Sr7Cu44As23
MP-ID
mp-1195752
元素数
3
位点数
74
密度
7.2174
g/cm³
体积
1,180.88
ų
晶胞参数 a
11.8642
Å
晶胞参数 b
11.8642
Å
晶胞参数 c
11.8642
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°
空间群
Fm-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
-0.27746
eV/atom
能量/原子
-12.73087
eV/atom
凸包距离
0.0015
eV/atom
未修正能量
-4.2865
eV/atom
体积/原子
15.96
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
0.1046
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000090
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
Cu · 0.595
元素家族
3d-TM
溶质分数
0.405
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
0.8954
高熵判据（>1.0 视为高熵）
混合熵 ΔS
7.4443
J/mol·K
Ω 参数
0.0000
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
17.691%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.3313
越小混合越稳定
VEC
7.662
价电子浓度，影响相稳定性
混合焓 ΔH_mix
0.000
kJ/mol 且负值为放热混合
熵归一化
0.8150
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-1195752
参考引用
The crystal structure and related material properties of Sr7Cu44As23 were obtained from the Materials Project database (MP-ID: mp-1195752, 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_Sr7Cu44As23
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.86423355
_cell_length_b 11.86423355
_cell_length_c 11.86423355
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr7Cu44As23
_chemical_formula_sum 'Sr7 Cu44 As23'
_cell_volume 1180.87537022
_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
Sr Sr0 1 0.75614100 0.75614100 0.24385900 1.0
Sr Sr1 1 0.24385900 0.75614100 0.24385900 1.0
Sr Sr2 1 0.75614100 0.24385900 0.24385900 1.0
Sr Sr3 1 0.24385900 0.24385900 0.75614100 1.0
Sr Sr4 1 0.75614100 0.24385900 0.75614100 1.0
Sr Sr5 1 0.24385900 0.75614100 0.75614100 1.0
Sr Sr6 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu7 1 0.74556100 0.98063000 0.52824900 1.0
Cu Cu8 1 0.74556100 0.74556100 0.52824900 1.0
Cu Cu9 1 0.98063000 0.74556100 0.52824900 1.0
Cu Cu10 1 0.74556100 0.52824900 0.98063000 1.0
Cu Cu11 1 0.98063000 0.52824900 0.74556000 1.0
Cu Cu12 1 0.74556100 0.52824900 0.74556000 1.0
Cu Cu13 1 0.52824900 0.74556100 0.74556000 1.0
Cu Cu14 1 0.52824900 0.98063000 0.74556000 1.0
Cu Cu15 1 0.52824900 0.74556100 0.98063000 1.0
Cu Cu16 1 0.98063000 0.74556100 0.74556000 1.0
Cu Cu17 1 0.74556100 0.74556100 0.98063000 1.0
Cu Cu18 1 0.74556100 0.98063000 0.74556000 1.0
Cu Cu19 1 0.25444000 0.01937000 0.47175100 1.0
Cu Cu20 1 0.25443900 0.25444000 0.47175100 1.0
Cu Cu21 1 0.01937000 0.25444000 0.47175100 1.0
Cu Cu22 1 0.25444000 0.47175100 0.01937000 1.0
Cu Cu23 1 0.01937000 0.47175100 0.25443900 1.0
Cu Cu24 1 0.25444000 0.47175100 0.25443900 1.0
Cu Cu25 1 0.47175100 0.25444000 0.25443900 1.0
Cu Cu26 1 0.47175100 0.01937000 0.25443900 1.0
Cu Cu27 1 0.47175100 0.25444000 0.01937000 1.0
Cu Cu28 1 0.01937000 0.25444000 0.25443900 1.0
Cu Cu29 1 0.25444000 0.25444000 0.01937000 1.0
Cu Cu30 1 0.25444000 0.01937000 0.25443900 1.0
Cu Cu31 1 0.00000000 0.00000000 0.36421700 1.0
Cu Cu32 1 0.63578300 0.00000000 0.36421700 1.0
Cu Cu33 1 0.00000000 0.63578300 0.36421700 1.0
Cu Cu34 1 0.63578300 0.36421700 0.00000000 1.0
Cu Cu35 1 0.00000000 0.36421700 0.00000000 1.0
Cu Cu36 1 0.00000000 0.36421700 0.63578300 1.0
Cu Cu37 1 0.36421700 0.63578300 0.00000000 1.0
Cu Cu38 1 0.36421700 0.00000000 0.63578300 1.0
Cu Cu39 1 0.36421700 0.00000000 0.00000000 1.0
Cu Cu40 1 0.00000000 0.00000000 0.63578300 1.0
Cu Cu41 1 0.00000000 0.63578300 0.00000000 1.0
Cu Cu42 1 0.63578300 0.00000000 0.00000000 1.0
Cu Cu43 1 0.58797000 0.58797000 0.23609100 1.0
Cu Cu44 1 0.58797000 0.23609100 0.58797000 1.0
Cu Cu45 1 0.23609100 0.58797000 0.58797000 1.0
Cu Cu46 1 0.58797000 0.58797000 0.58797000 1.0
Cu Cu47 1 0.41203000 0.41203000 0.76390900 1.0
Cu Cu48 1 0.41203000 0.76390900 0.41203000 1.0
Cu Cu49 1 0.76390900 0.41203000 0.41203000 1.0
Cu Cu50 1 0.41203000 0.41203000 0.41203000 1.0
As As51 1 0.50000000 0.50000000 0.84393800 1.0
As As52 1 0.15606200 0.50000000 0.84393800 1.0
As As53 1 0.50000000 0.15606200 0.84393800 1.0
As As54 1 0.15606200 0.84393800 0.50000000 1.0
As As55 1 0.50000000 0.84393800 0.50000000 1.0
As As56 1 0.50000000 0.84393800 0.15606200 1.0
As As57 1 0.84393800 0.15606200 0.50000000 1.0
As As58 1 0.84393800 0.50000000 0.15606200 1.0
As As59 1 0.84393800 0.50000000 0.50000000 1.0
As As60 1 0.50000000 0.50000000 0.15606200 1.0
As As61 1 0.50000000 0.15606200 0.50000000 1.0
As As62 1 0.15606200 0.50000000 0.50000000 1.0
As As63 1 0.88935100 0.88935100 0.33194600 1.0
As As64 1 0.88935100 0.33194600 0.88935100 1.0
As As65 1 0.33194600 0.88935100 0.88935100 1.0
As As66 1 0.88935100 0.88935100 0.88935100 1.0
As As67 1 0.11064900 0.11064900 0.66805400 1.0
As As68 1 0.11064900 0.66805400 0.11064900 1.0
As As69 1 0.66805400 0.11064900 0.11064900 1.0
As As70 1 0.11064900 0.11064900 0.11064900 1.0
As As71 1 0.75000000 0.75000000 0.75000000 1.0
As As72 1 0.25000000 0.25000000 0.25000000 1.0
As As73 1 0.50000000 0.50000000 0.50000000 1.0