基础信息
化学式
SrIn6Cu7
MP-ID
mp-680813
元素数
3
位点数
56
密度
8.0714
g/cm³
体积
1,005.08
ų
晶胞参数 a
8.9309
Å
晶胞参数 b
8.9309
Å
晶胞参数 c
12.6012
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.20
°
空间群
Cmcm
点群
mmm
晶体系统
Orthorhombic
Bravais 格子
oC
稳定性
Yes
堆积分数
-
能量属性
形成能/原子
-0.11457
eV/atom
能量/原子
-3.46756
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-16.3623
eV/atom
体积/原子
17.95
ų
c/a 比
1.4110
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
0.0000
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000000
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 · 0.500
元素家族
3d-TM
溶质分数
0.500
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
0.8982
高熵判据（>1.0 视为高熵）
混合熵 ΔS
7.4677
J/mol·K
Ω 参数
2.0434
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
15.570%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.2375
越小混合越稳定
VEC
6.929
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-3.429
kJ/mol 且负值为放热混合
熵归一化
0.8176
固溶体倾向
0
相趋势
IM
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-680813
参考引用
The crystal structure and related material properties of SrIn6Cu7 were obtained from the Materials Project database (MP-ID: mp-680813, 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_SrIn6Cu7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.93093455
_cell_length_b 8.93093455
_cell_length_c 12.60118367
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.20258909
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrIn6Cu7
_chemical_formula_sum 'Sr4 In24 Cu28'
_cell_volume 1005.08418576
_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
Sr Sr0 1 0.75248025 0.24751975 0.50000000 1.0
Sr Sr1 1 0.24751975 0.75248025 0.50000000 1.0
Sr Sr2 1 0.24751975 0.75248025 0.00000000 1.0
Sr Sr3 1 0.75248025 0.24751975 0.00000000 1.0
In In4 1 0.38668438 0.11178442 0.43615517 1.0
In In5 1 0.11178442 0.38668438 0.43615517 1.0
In In6 1 0.11178442 0.38668438 0.06384483 1.0
In In7 1 0.61309775 0.61309775 0.43156950 1.0
In In8 1 0.78211478 0.05179074 0.25000000 1.0
In In9 1 0.88821558 0.61331562 0.93615517 1.0
In In10 1 0.59471167 0.31522070 0.75000000 1.0
In In11 1 0.61331562 0.88821558 0.56384483 1.0
In In12 1 0.68478030 0.40528833 0.25000000 1.0
In In13 1 0.61309775 0.61309775 0.06843050 1.0
In In14 1 0.93830209 0.93830209 0.88476335 1.0
In In15 1 0.06169791 0.06169791 0.38476335 1.0
In In16 1 0.38668438 0.11178442 0.06384483 1.0
In In17 1 0.61331562 0.88821558 0.93615517 1.0
In In18 1 0.94820926 0.21788522 0.75000000 1.0
In In19 1 0.38690225 0.38690225 0.93156950 1.0
In In20 1 0.05179074 0.78211478 0.25000000 1.0
In In21 1 0.21788522 0.94820926 0.75000000 1.0
In In22 1 0.38690225 0.38690225 0.56843050 1.0
In In23 1 0.31521970 0.59471167 0.75000000 1.0
In In24 1 0.93830209 0.93830209 0.61523665 1.0
In In25 1 0.06169791 0.06169791 0.11523665 1.0
In In26 1 0.88821558 0.61331562 0.56384483 1.0
In In27 1 0.40528833 0.68477930 0.25000000 1.0
Cu Cu28 1 0.58975928 0.58975928 0.85355341 1.0
Cu Cu29 1 0.03752178 0.69537770 0.75000000 1.0
Cu Cu30 1 0.90562867 0.56275945 0.35365226 1.0
Cu Cu31 1 0.76201556 0.76201556 0.75000000 1.0
Cu Cu32 1 0.90562867 0.56275945 0.14634774 1.0
Cu Cu33 1 0.74057024 0.74057024 0.25000000 1.0
Cu Cu34 1 0.84958690 0.84958690 0.08147379 1.0
Cu Cu35 1 0.41024072 0.41024072 0.35355341 1.0
Cu Cu36 1 0.84958690 0.84958690 0.41852621 1.0
Cu Cu37 1 0.16848887 0.51055278 0.25000000 1.0
Cu Cu38 1 0.83151113 0.48944722 0.75000000 1.0
Cu Cu39 1 0.43724055 0.09437133 0.64634774 1.0
Cu Cu40 1 0.56275945 0.90562867 0.35365226 1.0
Cu Cu41 1 0.69537770 0.03752178 0.75000000 1.0
Cu Cu42 1 0.30462230 0.96247822 0.25000000 1.0
Cu Cu43 1 0.56275945 0.90562867 0.14634774 1.0
Cu Cu44 1 0.09437133 0.43724055 0.64634774 1.0
Cu Cu45 1 0.23798444 0.23798444 0.25000000 1.0
Cu Cu46 1 0.43724055 0.09437133 0.85365226 1.0
Cu Cu47 1 0.48944722 0.83151113 0.75000000 1.0
Cu Cu48 1 0.09437133 0.43724055 0.85365226 1.0
Cu Cu49 1 0.96247822 0.30462230 0.25000000 1.0
Cu Cu50 1 0.41024072 0.41024072 0.14644659 1.0
Cu Cu51 1 0.51055278 0.16848887 0.25000000 1.0
Cu Cu52 1 0.58975928 0.58975928 0.64644659 1.0
Cu Cu53 1 0.15041310 0.15041310 0.91852621 1.0
Cu Cu54 1 0.15041310 0.15041310 0.58147379 1.0
Cu Cu55 1 0.25942976 0.25942976 0.75000000 1.0