基础信息
化学式
Cu9(AsS3)4
MP-ID
mp-3277599
元素数
3
位点数
25
密度
4.5336
g/cm³
体积
460.18
ų
晶胞参数 a
8.2318
Å
晶胞参数 b
8.2324
Å
晶胞参数 c
8.2324
Å
α 角
107.34
°
β 角
107.34
°
γ 角
107.34
°
空间群
R3
点群
3
晶体系统
Trigonal
Bravais 格子
hR
稳定性
Yes
堆积分数
-
X 射线衍射
衍射图谱
横轴为 2θ (°)，纵轴为相对强度，Cu Kα ， λ=1.5418 Å
衍射峰（Top 24）
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 29.58 | 3.0201 | 99.7 | (1,1,1) |
| 29.72 | 3.0056 | 100.0 | (1,-2,2) |
| 29.72 | 3.0056 | 100.0 | (2,-2,-1) |
| 29.72 | 3.0056 | 100.0 | (2,1,-2) |
| 34.41 | 2.6061 | 18.4 | (0,3,-1) |
| 34.41 | 2.6061 | 18.4 | (1,0,-3) |
| 34.42 | 2.6059 | 18.4 | (3,-1,0) |
| 49.36 | 1.8461 | 37.5 | (1,-3,-2) |
| 49.37 | 1.8461 | 37.5 | (2,-1,3) |
| 49.37 | 1.8461 | 37.5 | (3,2,-1) |
| 49.55 | 1.8395 | 36.8 | (1,3,-4) |
| 49.56 | 1.8394 | 36.7 | (3,-4,1) |
| 49.56 | 1.8394 | 36.7 | (4,-1,-3) |
| 58.61 | 1.5752 | 12.8 | (0,1,4) |
| 58.61 | 1.5752 | 12.8 | (1,4,0) |
| 58.61 | 1.5751 | 12.7 | (4,0,1) |
| 58.77 | 1.5710 | 12.1 | (0,2,-5) |
| 58.77 | 1.5710 | 12.1 | (2,-5,0) |
| 58.77 | 1.5710 | 12.1 | (2,4,-3) |
| 58.77 | 1.5710 | 12.1 | (3,-2,-4) |
| 58.78 | 1.5709 | 12.1 | (4,-3,2) |
| 58.78 | 1.5709 | 12.1 | (5,0,-2) |
| 58.86 | 1.5690 | 12.2 | (1,-5,3) |
| 58.86 | 1.5690 | 12.2 | (3,1,-5) |
能量属性
形成能/原子
-0.31234
eV/atom
能量/原子
-10.42673
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-10.4267
eV/atom
体积/原子
18.41
ų
c/a 比
1.0001
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
0.0001
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
S · 0.480
元素家族
N/A
溶质分数
0.520
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.486
家族
S-rich Multi-Component
基质元素
S · 0.480
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-3277599
参考引用
The crystal structure and related material properties of Cu9(AsS3)4 were obtained from the Materials Project database (MP-ID: mp-3277599, 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_Cu9(AsS3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.23175928
_cell_length_b 8.23240429
_cell_length_c 8.23243924
_cell_angle_alpha 107.34468939
_cell_angle_beta 107.34492300
_cell_angle_gamma 107.34310871
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu9(AsS3)4
_chemical_formula_sum 'Cu9 As4 S12'
_cell_volume 460.18271853
_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
Cu Cu0 1 0.39522676 0.16866105 0.46182076 1.0
Cu Cu1 1 0.07253623 0.21906329 0.69937038 1.0
Cu Cu2 1 0.21906535 0.69937840 0.07254699 1.0
Cu Cu3 1 0.16900913 0.46187157 0.39536359 1.0
Cu Cu4 1 0.46162372 0.39517612 0.16883821 1.0
Cu Cu5 1 0.69934238 0.07259836 0.21894149 1.0
Cu Cu6 1 0.30478478 0.91520655 0.76652448 1.0
Cu Cu7 1 0.91523527 0.76655107 0.30480502 1.0
Cu Cu8 1 0.76657362 0.30491297 0.91536100 1.0
As As9 1 0.98055643 0.98068783 0.98068186 1.0
As As10 1 0.55439147 0.62214850 0.83879398 1.0
As As11 1 0.62245459 0.83892508 0.55439310 1.0
As As12 1 0.83871001 0.55430163 0.62210624 1.0
S S13 1 0.21960588 0.13600902 0.91909065 1.0
S S14 1 0.13604055 0.91909820 0.21966477 1.0
S S15 1 0.91925449 0.21985942 0.13618296 1.0
S S16 1 0.28959927 0.36284305 0.61047458 1.0
S S17 1 0.36301625 0.61058166 0.28965830 1.0
S S18 1 0.61034706 0.28947860 0.36284437 1.0
S S19 1 0.44272098 0.82001660 0.98062304 1.0
S S20 1 0.82010206 0.98077520 0.44261140 1.0
S S21 1 0.98064758 0.44272761 0.82003066 1.0
S S22 1 0.51290717 0.05356085 0.66446847 1.0
S S23 1 0.05353297 0.66436523 0.51277375 1.0
S S24 1 0.66431500 0.51280514 0.05362695 1.0
