Zn3As2
传统材料 TRAMP-ID: mp-1197181 · 空间群: I4_1/acd (#142)
基础信息
化学式
Zn3As2
MP-ID
mp-1197181
元素数
2
位点数
80
密度
5.4069
g/cm³
体积
1,700.52
ų
晶胞参数 a
14.6481
Å
晶胞参数 b
14.6481
Å
晶胞参数 c
14.6481
Å
α 角
132.02
°
β 角
132.02
°
γ 角
70.20
°
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
-0.07566
eV/atom
能量/原子
-2.69956
eV/atom
凸包距离
0.0680
eV/atom
未修正能量
-2.6996
eV/atom
体积/原子
21.26
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
0.0008
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
Zn · 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
0.706
家族
Zn-based Alloy
基质元素
Zn · 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-1197181
参考引用
The crystal structure and related material properties of Zn3As2 were obtained from the Materials Project database (MP-ID: mp-1197181, 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
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# generated using pymatgen
data_Zn3As2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.64813095
_cell_length_b 14.64813095
_cell_length_c 14.64813095
_cell_angle_alpha 132.01612937
_cell_angle_beta 132.01612937
_cell_angle_gamma 70.20355349
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn3As2
_chemical_formula_sum 'Zn48 As32'
_cell_volume 1700.52062036
_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
Zn Zn0 1 0.43476700 0.45723500 0.27284900 1.0
Zn Zn1 1 0.93476700 0.66191800 0.97753100 1.0
Zn Zn2 1 0.70723500 0.18476700 0.77284900 1.0
Zn Zn3 1 0.20723500 0.43438700 0.52246900 1.0
Zn Zn4 1 0.31523300 0.79276500 0.22715100 1.0
Zn Zn5 1 0.81523300 0.58808200 0.52246900 1.0
Zn Zn6 1 0.04276500 0.06523300 0.72715100 1.0
Zn Zn7 1 0.54276500 0.81561300 0.97753100 1.0
Zn Zn8 1 0.68438700 0.95723500 0.02246900 1.0
Zn Zn9 1 0.18438700 0.16191800 0.72715100 1.0
Zn Zn10 1 0.91191800 0.68476700 0.47753100 1.0
Zn Zn11 1 0.41191800 0.93438700 0.22715100 1.0
Zn Zn12 1 0.06561300 0.29276500 0.47753100 1.0
Zn Zn13 1 0.56561300 0.08808200 0.77284900 1.0
Zn Zn14 1 0.83808200 0.56523300 0.02246900 1.0
Zn Zn15 1 0.33808200 0.31561300 0.27284900 1.0
Zn Zn16 1 0.69280800 0.42376300 0.50200400 1.0
Zn Zn17 1 0.19280800 0.69080400 0.26904500 1.0
Zn Zn18 1 0.67376300 0.44280800 0.00200400 1.0
Zn Zn19 1 0.17376300 0.17175900 0.23095500 1.0
Zn Zn20 1 0.05719200 0.82623700 0.99799600 1.0
Zn Zn21 1 0.55719200 0.55919600 0.23095500 1.0
Zn Zn22 1 0.07623700 0.80719200 0.49799600 1.0
Zn Zn23 1 0.57623700 0.07824100 0.26904500 1.0
Zn Zn24 1 0.42175900 0.92376300 0.73095500 1.0
Zn Zn25 1 0.92175900 0.19080400 0.49799600 1.0
Zn Zn26 1 0.94080400 0.94280800 0.76904500 1.0
Zn Zn27 1 0.44080400 0.67175900 0.99799600 1.0
Zn Zn28 1 0.32824100 0.32623700 0.76904500 1.0
Zn Zn29 1 0.82824100 0.05919600 0.00200400 1.0
Zn Zn30 1 0.80919600 0.30719200 0.73095500 1.0
Zn Zn31 1 0.30919600 0.57824100 0.50200400 1.0
Zn Zn32 1 0.45927100 0.20012000 0.01557200 1.0
Zn Zn33 1 0.95927100 0.94369900 0.25915100 1.0
Zn Zn34 1 0.45012000 0.20927100 0.51557200 1.0
Zn Zn35 1 0.95012000 0.43454800 0.24084900 1.0
Zn Zn36 1 0.29072900 0.04988000 0.48442800 1.0
Zn Zn37 1 0.79072900 0.30630100 0.24084900 1.0
Zn Zn38 1 0.29988000 0.04072900 0.98442800 1.0
Zn Zn39 1 0.79988000 0.81545200 0.25915100 1.0
Zn Zn40 1 0.68454800 0.70012000 0.74084900 1.0
Zn Zn41 1 0.18454800 0.44369900 0.98442800 1.0
Zn Zn42 1 0.19369900 0.70927100 0.75915100 1.0
Zn Zn43 1 0.69369900 0.93454800 0.48442800 1.0
Zn Zn44 1 0.06545200 0.54988000 0.75915100 1.0
Zn Zn45 1 0.56545200 0.80630100 0.51557200 1.0
Zn Zn46 1 0.55630100 0.54072900 0.74084900 1.0
Zn Zn47 1 0.05630100 0.31545200 0.01557200 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 0.10509700 0.87500000 0.73009700 1.0
As As65 1 0.60509700 0.87500000 0.23009700 1.0
As As66 1 0.12500000 0.85509700 0.23009700 1.0
As As67 1 0.62500000 0.39490300 0.26990300 1.0
As As68 1 0.64490300 0.37500000 0.76990300 1.0
As As69 1 0.14490300 0.37500000 0.26990300 1.0
As As70 1 0.12500000 0.35509700 0.73009700 1.0
As As71 1 0.62500000 0.89490300 0.76990300 1.0
As As72 1 0.50937300 0.50937300 0.51874500 1.0
As As73 1 0.00937300 0.49062700 0.00000000 1.0
As As74 1 0.75937300 0.25937300 0.01874500 1.0
As As75 1 0.25937300 0.24062700 0.50000000 1.0
As As76 1 0.24062700 0.74062700 0.98125500 1.0
As As77 1 0.74062700 0.75937300 0.50000000 1.0
As As78 1 0.99062700 0.99062700 0.48125500 1.0
As As79 1 0.49062700 0.00937300 0.00000000 1.0