Cd3As2
传统材料 TRAMP-ID: mp-1372 · 空间群: P4_2/nmc (#137)
基础信息
化学式
Cd3As2
MP-ID
mp-1372
元素数
2
位点数
40
密度
6.1929
g/cm³
体积
1,044.83
ų
晶胞参数 a
9.0590
Å
晶胞参数 b
9.0590
Å
晶胞参数 c
12.7316
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
P4_2/nmc
点群
4/mmm
晶体系统
Tetragonal
Bravais 格子
tP
稳定性
No
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 |
|---|---|---|---|
| 11.99 | 7.3812 | 2.3 | (1,0,1) |
| 17.02 | 5.2084 | 4.5 | (1,0,2) |
| 20.82 | 4.2675 | 6.8 | (2,0,1) |
| 23.04 | 3.8606 | 11.9 | (2,1,1) |
| 23.14 | 3.8431 | 5.5 | (1,0,3) |
| 24.11 | 3.6906 | 45.8 | (2,0,2) |
| 26.07 | 3.4179 | 18.5 | (2,1,2) |
| 27.86 | 3.2028 | 19.5 | (2,2,0) |
| 28.03 | 3.1829 | 8.1 | (0,0,4) |
| 28.83 | 3.0969 | 26.8 | (2,0,3) |
| 30.42 | 2.9382 | 4.9 | (3,0,1) |
| 30.51 | 2.9304 | 13.1 | (2,1,3) |
| 32.83 | 2.7283 | 15.4 | (3,0,2) |
| 36.52 | 2.4604 | 6.6 | (3,0,3) |
| 39.80 | 2.2648 | 54.3 | (4,0,0) |
| 39.93 | 2.2577 | 100.0 | (2,2,4) |
| 41.78 | 2.1620 | 2.6 | (3,2,3) |
| 43.58 | 2.0769 | 1.0 | (4,1,2) |
| 46.55 | 1.9512 | 1.2 | (4,1,3) |
| 46.66 | 1.9466 | 1.8 | (3,0,5) |
| 47.08 | 1.9303 | 15.8 | (4,2,2) |
| 47.31 | 1.9215 | 7.5 | (2,0,6) |
| 48.43 | 1.8797 | 2.0 | (2,1,6) |
| 49.39 | 1.8453 | 3.8 | (4,0,4) |
能量属性
形成能/原子
-0.06384
eV/atom
能量/原子
-2.50789
eV/atom
凸包距离
0.0020
eV/atom
未修正能量
-18.1177
eV/atom
体积/原子
26.12
ų
c/a 比
1.4054
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
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
Cd · 0.600
元素家族
N/A
溶质分数
0.400
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.585
家族
Binary Alloy
基质元素
Cd · 0.600
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-1372
参考引用
The crystal structure and related material properties of Cd3As2 were obtained from the Materials Project database (MP-ID: mp-1372, 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_Cd3As2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.05899625
_cell_length_b 9.05899625
_cell_length_c 12.73161565
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd3As2
_chemical_formula_sum 'Cd24 As16'
_cell_volume 1044.82529721
_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
Cd Cd0 1 0.25000000 0.99295897 0.39700272 1.0
Cd Cd1 1 0.50704103 0.25000000 0.89700272 1.0
Cd Cd2 1 0.99295897 0.25000000 0.89700272 1.0
Cd Cd3 1 0.75000000 0.00704103 0.60299728 1.0
Cd Cd4 1 0.75000000 0.49295897 0.60299728 1.0
Cd Cd5 1 0.25000000 0.50704103 0.39700272 1.0
Cd Cd6 1 0.49295897 0.75000000 0.10299728 1.0
Cd Cd7 1 0.00704103 0.75000000 0.10299728 1.0
Cd Cd8 1 0.96423666 0.75000000 0.36900538 1.0
Cd Cd9 1 0.53576334 0.75000000 0.36900538 1.0
Cd Cd10 1 0.25000000 0.46423666 0.13099462 1.0
Cd Cd11 1 0.75000000 0.53576334 0.86900538 1.0
Cd Cd12 1 0.75000000 0.96423666 0.86900538 1.0
Cd Cd13 1 0.03576334 0.25000000 0.63099462 1.0
Cd Cd14 1 0.46423666 0.25000000 0.63099462 1.0
Cd Cd15 1 0.25000000 0.03576334 0.13099462 1.0
Cd Cd16 1 0.03181527 0.75000000 0.64711173 1.0
Cd Cd17 1 0.46818473 0.75000000 0.64711173 1.0
Cd Cd18 1 0.25000000 0.53181527 0.85288827 1.0
Cd Cd19 1 0.75000000 0.46818473 0.14711173 1.0
Cd Cd20 1 0.75000000 0.03181527 0.14711173 1.0
Cd Cd21 1 0.96818473 0.25000000 0.35288827 1.0
Cd Cd22 1 0.53181527 0.25000000 0.35288827 1.0
Cd Cd23 1 0.25000000 0.96818473 0.85288827 1.0
As As24 1 0.00666498 0.50666498 0.25000000 1.0
As As25 1 0.99333502 0.00666498 0.75000000 1.0
As As26 1 0.50666498 0.49333502 0.75000000 1.0
As As27 1 0.49333502 0.99333502 0.25000000 1.0
As As28 1 0.99333502 0.49333502 0.75000000 1.0
As As29 1 0.00666498 0.99333502 0.25000000 1.0
As As30 1 0.49333502 0.50666498 0.25000000 1.0
As As31 1 0.50666498 0.00666498 0.75000000 1.0
As As32 1 0.75000000 0.75000000 0.50974809 1.0
As As33 1 0.75000000 0.75000000 0.00974809 1.0
As As34 1 0.25000000 0.25000000 0.49025191 1.0
As As35 1 0.25000000 0.25000000 0.99025191 1.0
As As36 1 0.25000000 0.75000000 0.50703179 1.0
As As37 1 0.75000000 0.25000000 0.00703179 1.0
As As38 1 0.75000000 0.25000000 0.49296821 1.0
As As39 1 0.25000000 0.75000000 0.99296821 1.0
