Cd3As2
传统材料 TRAMP-ID: mp-1199496 · 空间群: I4_1/acd (#142)
基础信息
化学式
Cd3As2
MP-ID
mp-1199496
元素数
2
位点数
80
密度
6.0077
g/cm³
体积
2,154.06
ų
晶胞参数 a
15.9072
Å
晶胞参数 b
15.9072
Å
晶胞参数 c
15.9072
Å
α 角
132.38
°
β 角
132.38
°
γ 角
69.62
°
空间群
I4_1/acd
点群
4/mmm
晶体系统
Tetragonal
Bravais 格子
tI
稳定性
No
堆积分数
-
能量属性
形成能/原子
-0.00779
eV/atom
能量/原子
-2.45185
eV/atom
凸包距离
0.0581
eV/atom
未修正能量
-2.4518
eV/atom
体积/原子
26.93
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
0.0000
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
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
0.548
家族
Binary Alloy
基质元素
Cd · 0.600
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-1199496
参考引用
The crystal structure and related material properties of Cd3As2 were obtained from the Materials Project database (MP-ID: mp-1199496, 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 15.90722592
_cell_length_b 15.90722592
_cell_length_c 15.90722592
_cell_angle_alpha 132.38448283
_cell_angle_beta 132.38448283
_cell_angle_gamma 69.62245174
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd3As2
_chemical_formula_sum 'Cd48 As32'
_cell_volume 2154.05839105
_cell_formula_units_Z 16
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 0.43257800 0.46148600 0.27783900 1.0
Cd Cd1 1 0.93257800 0.65473900 0.97109200 1.0
Cd Cd2 1 0.71148600 0.18257800 0.77783900 1.0
Cd Cd3 1 0.21148600 0.43364700 0.52890800 1.0
Cd Cd4 1 0.31742200 0.78851400 0.22216100 1.0
Cd Cd5 1 0.81742200 0.59526100 0.52890800 1.0
Cd Cd6 1 0.03851400 0.06742200 0.72216100 1.0
Cd Cd7 1 0.53851400 0.81635300 0.97109200 1.0
Cd Cd8 1 0.68364700 0.96148600 0.02890800 1.0
Cd Cd9 1 0.18364700 0.15473900 0.72216100 1.0
Cd Cd10 1 0.90473900 0.68257800 0.47109200 1.0
Cd Cd11 1 0.40473900 0.93364700 0.22216100 1.0
Cd Cd12 1 0.06635300 0.28851400 0.47109200 1.0
Cd Cd13 1 0.56635300 0.09526100 0.77783900 1.0
Cd Cd14 1 0.84526100 0.56742200 0.02890800 1.0
Cd Cd15 1 0.34526100 0.31635300 0.27783900 1.0
Cd Cd16 1 0.69598600 0.42556600 0.50774600 1.0
Cd Cd17 1 0.19598600 0.68824000 0.27041900 1.0
Cd Cd18 1 0.67556600 0.44598600 0.00774600 1.0
Cd Cd19 1 0.17556600 0.16782000 0.22958100 1.0
Cd Cd20 1 0.05401400 0.82443400 0.99225400 1.0
Cd Cd21 1 0.55401400 0.56176000 0.22958100 1.0
Cd Cd22 1 0.07443400 0.80401400 0.49225400 1.0
Cd Cd23 1 0.57443400 0.08217900 0.27041900 1.0
Cd Cd24 1 0.41782100 0.92556600 0.72958100 1.0
Cd Cd25 1 0.91782100 0.18824000 0.49225400 1.0
Cd Cd26 1 0.93824000 0.94598600 0.77041900 1.0
Cd Cd27 1 0.43824000 0.66782000 0.99225400 1.0
Cd Cd28 1 0.33218000 0.32443400 0.77041900 1.0
Cd Cd29 1 0.83218000 0.06176000 0.00774600 1.0
Cd Cd30 1 0.81176000 0.30401400 0.72958100 1.0
Cd Cd31 1 0.31176000 0.58218000 0.50774600 1.0
Cd Cd32 1 0.46458700 0.20726600 0.02337300 1.0
Cd Cd33 1 0.96458700 0.94121300 0.25732100 1.0
Cd Cd34 1 0.45726600 0.21458700 0.52337300 1.0
Cd Cd35 1 0.95726600 0.43389300 0.24267900 1.0
Cd Cd36 1 0.28541300 0.04273400 0.47662700 1.0
Cd Cd37 1 0.78541300 0.30878700 0.24267900 1.0
Cd Cd38 1 0.29273400 0.03541300 0.97662700 1.0
Cd Cd39 1 0.79273400 0.81610700 0.25732100 1.0
Cd Cd40 1 0.68389300 0.70726600 0.74267900 1.0
Cd Cd41 1 0.18389300 0.44121300 0.97662700 1.0
Cd Cd42 1 0.19121300 0.71458700 0.75732100 1.0
Cd Cd43 1 0.69121300 0.93389300 0.47662700 1.0
Cd Cd44 1 0.06610700 0.54273400 0.75732100 1.0
Cd Cd45 1 0.56610700 0.80878700 0.52337300 1.0
Cd Cd46 1 0.55878700 0.53541300 0.74267900 1.0
Cd Cd47 1 0.05878700 0.31610700 0.02337300 1.0
As As48 1 0.00000000 0.00000000 0.00000000 1.0
As As49 1 0.50000000 0.50000000 0.00000000 1.0
As As50 1 0.25000000 0.75000000 0.50000000 1.0
As As51 1 0.75000000 0.25000000 0.50000000 1.0
As As52 1 0.25000000 0.25000000 0.00000000 1.0
As As53 1 0.75000000 0.75000000 0.00000000 1.0
As As54 1 0.50000000 0.00000000 0.50000000 1.0
As As55 1 0.00000000 0.50000000 0.50000000 1.0
As As56 1 0.37500000 0.12500000 0.75000000 1.0
As As57 1 0.87500000 0.12500000 0.25000000 1.0
As As58 1 0.37500000 0.12500000 0.25000000 1.0
As As59 1 0.87500000 0.62500000 0.25000000 1.0
As As60 1 0.87500000 0.62500000 0.75000000 1.0
As As61 1 0.37500000 0.62500000 0.25000000 1.0
As As62 1 0.37500000 0.62500000 0.75000000 1.0
As As63 1 0.87500000 0.12500000 0.75000000 1.0
As As64 1 0.09568600 0.87500000 0.72068600 1.0
As As65 1 0.59568600 0.87500000 0.22068600 1.0
As As66 1 0.12500000 0.84568600 0.22068600 1.0
As As67 1 0.62500000 0.40431400 0.27931400 1.0
As As68 1 0.65431400 0.37500000 0.77931400 1.0
As As69 1 0.15431400 0.37500000 0.27931400 1.0
As As70 1 0.12500000 0.34568600 0.72068600 1.0
As As71 1 0.62500000 0.90431400 0.77931400 1.0
As As72 1 0.51351500 0.51351500 0.52702900 1.0
As As73 1 0.01351500 0.48648500 0.00000000 1.0
As As74 1 0.76351500 0.26351500 0.02702900 1.0
As As75 1 0.26351500 0.23648500 0.50000000 1.0
As As76 1 0.23648500 0.73648500 0.97297100 1.0
As As77 1 0.73648500 0.76351500 0.50000000 1.0
As As78 1 0.98648500 0.98648500 0.47297100 1.0
As As79 1 0.48648500 0.01351500 0.00000000 1.0