基础信息
化学式
As3Rh
MP-ID
mp-8182
元素数
2
位点数
16
密度
7.0864
g/cm³
体积
307.13
ų
晶胞参数 a
7.3618
Å
晶胞参数 b
7.3618
Å
晶胞参数 c
7.3618
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°
空间群
Im-3
点群
m-3
晶体系统
Cubic
Bravais 格子
cI
稳定性
Yes
堆积分数
0.6802
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 |
|---|---|---|---|
| 14.74 | 6.0109 | 14.7 | (1,0,-1) |
| 20.90 | 4.2503 | 28.7 | (1,1,-1) |
| 25.67 | 3.4704 | 12.3 | (2,0,-1) |
| 29.73 | 3.0054 | 19.2 | (2,0,-2) |
| 33.33 | 2.6881 | 100.0 | (2,1,-2) |
| 36.62 | 2.4539 | 12.0 | (3,-1,-1) |
| 39.67 | 2.2719 | 17.0 | (3,0,-2) |
| 39.67 | 2.2719 | 8.5 | (3,0,-1) |
| 42.54 | 2.1252 | 2.5 | (2,2,-2) |
| 45.26 | 2.0036 | 2.2 | (3,0,-3) |
| 45.26 | 2.0036 | 5.3 | (3,-2,-2) |
| 47.85 | 1.9008 | 56.7 | (3,1,-3) |
| 47.85 | 1.9008 | 11.3 | (3,1,-1) |
| 50.35 | 1.8123 | 2.0 | (2,1,-4) |
| 50.35 | 1.8123 | 6.0 | (4,-1,-2) |
| 52.76 | 1.7352 | 25.2 | (4,0,-2) |
| 52.76 | 1.7352 | 12.6 | (2,2,0) |
| 55.09 | 1.6671 | 26.3 | (4,0,-3) |
| 55.09 | 1.6671 | 12.1 | (3,2,-2) |
| 63.85 | 1.4579 | 1.4 | (2,1,-5) |
| 63.85 | 1.4579 | 3.7 | (4,1,-4) |
| 63.85 | 1.4579 | 6.1 | (4,-4,1) |
| 65.93 | 1.4168 | 1.9 | (5,-1,-3) |
| 70.00 | 1.3441 | 7.4 | (4,2,-4) |
能量属性
形成能/原子
-0.49874
eV/atom
能量/原子
-17.56345
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-17.5635
eV/atom
体积/原子
19.20
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
Yes
总磁矩
0.0000
μB
磁有序
Unknown
磁性位点数
0
磁化强度/体积
0.000000
μB/ų
弹性属性
KVRH
115.538
GPa
GVRH
71.782
GPa
杨氏模量 E
178.400
GPa
泊松比 ν
0.243
Pugh 比 K/G
1.610
维氏硬度估算
10.962
GPa
韧性
Ductile
各向异性
0.017
拉梅 λ
67.683
GPa
特征分析
元素组成（原子分数）
组成信息
主元 / 基质元素
As · 0.750
元素家族
Metalloid-Nonmetal
溶质分数
0.250
间隙分数
0.000
弹性模量对比 (GPa)
弹性特征
弹性各向异性 AU
0.0170
均匀泊松比 ν
0.2430
Debye 温度
577.4
K
声速
3,530.4
m/s
均匀度
0.2430
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-8182
参考引用
The crystal structure and related material properties of As3Rh were obtained from the Materials Project database (MP-ID: mp-8182, 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_As3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36176340
_cell_length_b 7.36176345
_cell_length_c 7.36176468
_cell_angle_alpha 109.47122403
_cell_angle_beta 109.47122417
_cell_angle_gamma 109.47122093
_symmetry_Int_Tables_number 1
_chemical_formula_structural As3Rh
_chemical_formula_sum 'As12 Rh4'
_cell_volume 307.13104342
_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
As As0 1 0.50592387 0.85417478 0.65175108 1.0
As As1 1 0.20242270 0.85417478 0.34824892 1.0
As As2 1 0.79757730 0.14582522 0.65175108 1.0
As As3 1 0.14582522 0.34824892 0.49407613 1.0
As As4 1 0.49407613 0.14582522 0.34824892 1.0
As As5 1 0.14582522 0.65175108 0.79757730 1.0
As As6 1 0.34824892 0.20242270 0.85417478 1.0
As As7 1 0.85417478 0.65175108 0.50592387 1.0
As As8 1 0.65175108 0.79757730 0.14582522 1.0
As As9 1 0.85417478 0.34824892 0.20242270 1.0
As As10 1 0.65175108 0.50592387 0.85417478 1.0
As As11 1 0.34824892 0.49407613 0.14582522 1.0
Rh Rh12 1 0.50000000 0.00000000 -0.00000000 1.0
Rh Rh13 1 0.00000000 0.00000000 0.50000000 1.0
Rh Rh14 1 0.00000000 0.50000000 -0.00000000 1.0
Rh Rh15 1 0.50000000 0.50000000 0.50000000 1.0
