Zn3As2
传统材料 TRAMP-ID: mp-15700 · 空间群: P4_2/nmc (#137)
基础信息
化学式
Zn3As2
MP-ID
mp-15700
元素数
2
位点数
40
密度
5.6498
g/cm³
体积
813.71
ų
晶胞参数 a
8.3268
Å
晶胞参数 b
8.3268
Å
晶胞参数 c
11.7358
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 |
|---|---|---|---|
| 13.04 | 6.7911 | 2.5 | (1,0,1) |
| 18.50 | 4.7966 | 4.0 | (1,0,2) |
| 22.66 | 3.9238 | 5.2 | (2,0,1) |
| 25.09 | 3.5495 | 7.9 | (2,1,1) |
| 25.15 | 3.5407 | 2.5 | (1,0,3) |
| 26.25 | 3.3955 | 80.7 | (2,0,2) |
| 28.39 | 3.1442 | 12.0 | (2,1,2) |
| 30.36 | 2.9440 | 3.0 | (2,2,0) |
| 30.47 | 2.9340 | 1.0 | (0,0,4) |
| 31.38 | 2.8509 | 18.0 | (2,0,3) |
| 33.17 | 2.7011 | 3.6 | (3,0,1) |
| 33.22 | 2.6972 | 6.6 | (2,1,3) |
| 35.79 | 2.5091 | 8.4 | (3,0,2) |
| 39.82 | 2.2637 | 3.2 | (3,0,3) |
| 43.47 | 2.0817 | 52.8 | (4,0,0) |
| 43.55 | 2.0782 | 100.0 | (2,2,4) |
| 50.95 | 1.7922 | 1.0 | (3,0,5) |
| 51.49 | 1.7747 | 25.5 | (4,2,2) |
| 51.63 | 1.7703 | 12.6 | (2,0,6) |
| 52.87 | 1.7316 | 1.5 | (2,1,6) |
| 54.59 | 1.6812 | 4.9 | (4,2,3) |
| 55.75 | 1.6488 | 1.6 | (4,3,1) |
| 57.53 | 1.6021 | 4.4 | (4,3,2) |
| 59.43 | 1.5552 | 6.8 | (2,0,7) |
能量属性
形成能/原子
-0.13961
eV/atom
能量/原子
-2.76351
eV/atom
凸包距离
0.0040
eV/atom
未修正能量
-11.4436
eV/atom
体积/原子
20.34
ų
c/a 比
1.4094
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
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
0.749
家族
Zn-based Alloy
基质元素
Zn · 0.600
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-15700
参考引用
The crystal structure and related material properties of Zn3As2 were obtained from the Materials Project database (MP-ID: mp-15700, 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 8.32681239
_cell_length_b 8.32681239
_cell_length_c 11.73578054
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn3As2
_chemical_formula_sum 'Zn24 As16'
_cell_volume 813.70978609
_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
Zn Zn0 1 0.25000000 0.97198648 0.86005347 1.0
Zn Zn1 1 0.52801352 0.25000000 0.36005347 1.0
Zn Zn2 1 0.97198648 0.25000000 0.36005347 1.0
Zn Zn3 1 0.75000000 0.02801352 0.13994653 1.0
Zn Zn4 1 0.75000000 0.47198648 0.13994653 1.0
Zn Zn5 1 0.25000000 0.52801352 0.86005347 1.0
Zn Zn6 1 0.47198648 0.75000000 0.63994653 1.0
Zn Zn7 1 0.02801352 0.75000000 0.63994653 1.0
Zn Zn8 1 0.25000000 0.03042745 0.13616654 1.0
Zn Zn9 1 0.46957255 0.25000000 0.63616654 1.0
Zn Zn10 1 0.03042745 0.25000000 0.63616654 1.0
Zn Zn11 1 0.75000000 0.96957255 0.86383346 1.0
Zn Zn12 1 0.75000000 0.53042745 0.86383346 1.0
Zn Zn13 1 0.25000000 0.46957255 0.13616654 1.0
Zn Zn14 1 0.53042745 0.75000000 0.36383346 1.0
Zn Zn15 1 0.96957255 0.75000000 0.36383346 1.0
Zn Zn16 1 0.25000000 0.99675958 0.39619305 1.0
Zn Zn17 1 0.50324042 0.25000000 0.89619305 1.0
Zn Zn18 1 0.99675958 0.25000000 0.89619305 1.0
Zn Zn19 1 0.75000000 0.00324042 0.60380695 1.0
Zn Zn20 1 0.75000000 0.49675958 0.60380695 1.0
Zn Zn21 1 0.25000000 0.50324042 0.39619305 1.0
Zn Zn22 1 0.49675958 0.75000000 0.10380695 1.0
Zn Zn23 1 0.00324042 0.75000000 0.10380695 1.0
As As24 1 0.25000000 0.75000000 0.99674895 1.0
As As25 1 0.75000000 0.25000000 0.49674895 1.0
As As26 1 0.75000000 0.25000000 0.00325105 1.0
As As27 1 0.25000000 0.75000000 0.50325105 1.0
As As28 1 0.25000000 0.25000000 0.99632960 1.0
As As29 1 0.25000000 0.25000000 0.49632960 1.0
As As30 1 0.75000000 0.75000000 0.00367040 1.0
As As31 1 0.75000000 0.75000000 0.50367040 1.0
As As32 1 0.50231554 0.00231554 0.75000000 1.0
As As33 1 0.49768446 0.50231554 0.25000000 1.0
As As34 1 0.00231554 0.99768446 0.25000000 1.0
As As35 1 0.99768446 0.49768446 0.75000000 1.0
As As36 1 0.49768446 0.99768446 0.25000000 1.0
As As37 1 0.50231554 0.49768446 0.75000000 1.0
As As38 1 0.99768446 0.00231554 0.75000000 1.0
As As39 1 0.00231554 0.50231554 0.25000000 1.0
