In5S4
传统材料 TRAMP-ID: mp-22846 · 空间群: Pa-3 (#205)
基础信息
化学式
In5S4
MP-ID
mp-22846
元素数
2
位点数
72
密度
4.5450
g/cm³
体积
2,052.84
ų
晶胞参数 a
12.7092
Å
晶胞参数 b
12.7092
Å
晶胞参数 c
12.7092
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
Pa-3
点群
m-3
晶体系统
Cubic
Bravais 格子
cP
稳定性
No
堆积分数
0.5236
能量属性
形成能/原子
-0.52798
eV/atom
能量/原子
-16.64232
eV/atom
凸包距离
0.0795
eV/atom
未修正能量
-3.7245
eV/atom
体积/原子
28.51
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
0.0035
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
In · 0.556
元素家族
N/A
溶质分数
0.444
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.513
家族
Binary Alloy
基质元素
In · 0.556
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-22846
参考引用
The crystal structure and related material properties of In5S4 were obtained from the Materials Project database (MP-ID: mp-22846, 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_In5S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.70920300
_cell_length_b 12.70920300
_cell_length_c 12.70920300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In5S4
_chemical_formula_sum 'In40 S32'
_cell_volume 2052.83928328
_cell_formula_units_Z 8
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
In In0 1 0.26908200 0.26908200 0.26908200 1.0
In In1 1 0.23091800 0.73091800 0.76908200 1.0
In In2 1 0.76908200 0.23091800 0.73091800 1.0
In In3 1 0.73091800 0.76908200 0.23091800 1.0
In In4 1 0.73091800 0.73091800 0.73091800 1.0
In In5 1 0.76908200 0.26908200 0.23091800 1.0
In In6 1 0.23091800 0.76908200 0.26908200 1.0
In In7 1 0.26908200 0.23091800 0.76908200 1.0
In In8 1 0.40123000 0.40123000 0.40123000 1.0
In In9 1 0.09877000 0.59877000 0.90123000 1.0
In In10 1 0.90123000 0.09877000 0.59877000 1.0
In In11 1 0.59877000 0.90123000 0.09877000 1.0
In In12 1 0.59877000 0.59877000 0.59877000 1.0
In In13 1 0.90123000 0.40123000 0.09877000 1.0
In In14 1 0.09877000 0.90123000 0.40123000 1.0
In In15 1 0.40123000 0.09877000 0.90123000 1.0
In In16 1 0.26829700 0.02679900 0.06762000 1.0
In In17 1 0.06762000 0.26829700 0.02679900 1.0
In In18 1 0.02679900 0.06762000 0.26829700 1.0
In In19 1 0.47320100 0.93238000 0.76829700 1.0
In In20 1 0.56762000 0.23170300 0.97320100 1.0
In In21 1 0.97320100 0.56762000 0.23170300 1.0
In In22 1 0.43238000 0.73170300 0.52679900 1.0
In In23 1 0.93238000 0.76829700 0.47320100 1.0
In In24 1 0.52679900 0.43238000 0.73170300 1.0
In In25 1 0.76829700 0.47320100 0.93238000 1.0
In In26 1 0.73170300 0.52679900 0.43238000 1.0
In In27 1 0.23170300 0.97320100 0.56762000 1.0
In In28 1 0.73170300 0.97320100 0.93238000 1.0
In In29 1 0.93238000 0.73170300 0.97320100 1.0
In In30 1 0.97320100 0.93238000 0.73170300 1.0
In In31 1 0.52679900 0.06762000 0.23170300 1.0
In In32 1 0.43238000 0.76829700 0.02679900 1.0
In In33 1 0.02679900 0.43238000 0.76829700 1.0
In In34 1 0.56762000 0.26829700 0.47320100 1.0
In In35 1 0.06762000 0.23170300 0.52679900 1.0
In In36 1 0.47320100 0.56762000 0.26829700 1.0
In In37 1 0.23170300 0.52679900 0.06762000 1.0
In In38 1 0.26829700 0.47320100 0.56762000 1.0
In In39 1 0.76829700 0.02679900 0.43238000 1.0
S S40 1 0.32470800 0.07388900 0.25680900 1.0
S S41 1 0.25680900 0.32470800 0.07388900 1.0
S S42 1 0.07388900 0.25680900 0.32470800 1.0
S S43 1 0.42611100 0.74319100 0.82470800 1.0
S S44 1 0.75680900 0.17529200 0.92611100 1.0
S S45 1 0.92611100 0.75680900 0.17529200 1.0
S S46 1 0.24319100 0.67529200 0.57388900 1.0
S S47 1 0.74319100 0.82470800 0.42611100 1.0
S S48 1 0.57388900 0.24319100 0.67529200 1.0
S S49 1 0.82470800 0.42611100 0.74319100 1.0
S S50 1 0.67529200 0.57388900 0.24319100 1.0
S S51 1 0.17529200 0.92611100 0.75680900 1.0
S S52 1 0.67529200 0.92611100 0.74319100 1.0
S S53 1 0.74319100 0.67529200 0.92611100 1.0
S S54 1 0.92611100 0.74319100 0.67529200 1.0
S S55 1 0.57388900 0.25680900 0.17529200 1.0
S S56 1 0.24319100 0.82470800 0.07388900 1.0
S S57 1 0.07388900 0.24319100 0.82470800 1.0
S S58 1 0.75680900 0.32470800 0.42611100 1.0
S S59 1 0.25680900 0.17529200 0.57388900 1.0
S S60 1 0.42611100 0.75680900 0.32470800 1.0
S S61 1 0.17529200 0.57388900 0.25680900 1.0
S S62 1 0.32470800 0.42611100 0.75680900 1.0
S S63 1 0.82470800 0.07388900 0.24319100 1.0
S S64 1 0.07529400 0.07529400 0.07529400 1.0
S S65 1 0.42470600 0.92470600 0.57529400 1.0
S S66 1 0.57529400 0.42470600 0.92470600 1.0
S S67 1 0.92470600 0.57529400 0.42470600 1.0
S S68 1 0.92470600 0.92470600 0.92470600 1.0
S S69 1 0.57529400 0.07529400 0.42470600 1.0
S S70 1 0.42470600 0.57529400 0.07529400 1.0
S S71 1 0.07529400 0.42470600 0.57529400 1.0