ZnAs2
弹性数据 ELAMP-ID: mp-7262 · 空间群: P2_1/c (#14)
基础信息
化学式
ZnAs2
MP-ID
mp-7262
元素数
2
位点数
24
密度
5.1214
g/cm³
体积
558.34
ų
晶胞参数 a
7.6944
Å
晶胞参数 b
8.0239
Å
晶胞参数 c
9.2633
Å
α 角
102.50
°
β 角
90.00
°
γ 角
90.00
°
空间群
P2_1/c
点群
2/m
晶体系统
Monoclinic
Bravais 格子
mP
稳定性
Yes
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 |
|---|---|---|---|
| 9.78 | 9.0437 | 10.3 | (0,0,1) |
| 15.12 | 5.8603 | 31.2 | (1,0,1) |
| 19.63 | 4.5218 | 4.8 | (0,0,2) |
| 22.81 | 3.8985 | 22.5 | (1,0,2) |
| 23.12 | 3.8472 | 8.8 | (2,0,0) |
| 25.16 | 3.5402 | 85.3 | (2,0,1) |
| 26.69 | 3.3402 | 99.0 | (0,2,1) |
| 26.69 | 3.3399 | 100.0 | (0,2,-2) |
| 29.15 | 3.0639 | 10.2 | (1,2,1) |
| 29.15 | 3.0637 | 10.2 | (1,2,-2) |
| 29.63 | 3.0146 | 5.6 | (0,0,3) |
| 30.51 | 2.9302 | 91.9 | (2,0,2) |
| 31.88 | 2.8068 | 5.2 | (1,0,3) |
| 33.35 | 2.6867 | 4.0 | (0,2,2) |
| 33.35 | 2.6865 | 3.3 | (0,2,-3) |
| 35.39 | 2.5365 | 5.2 | (1,2,2) |
| 35.39 | 2.5363 | 4.9 | (1,2,-3) |
| 35.59 | 2.5222 | 3.3 | (2,2,1) |
| 35.60 | 2.5221 | 3.3 | (2,2,-2) |
| 36.41 | 2.4675 | 17.5 | (3,0,1) |
| 40.43 | 2.2309 | 14.3 | (3,0,2) |
| 40.97 | 2.2028 | 33.7 | (2,2,2) |
| 40.98 | 2.2026 | 35.3 | (2,2,-3) |
| 41.57 | 2.1724 | 3.8 | (0,2,3) |
能量属性
形成能/原子
-0.14899
eV/atom
能量/原子
-3.68232
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-12.9960
eV/atom
体积/原子
23.26
ų
c/a 比
1.2039
电子属性
金属性
非金属
带隙
0.224
eV
直接带隙
Yes
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
51.454
GPa
GVRH
29.777
GPa
杨氏模量 E
74.885
GPa
泊松比 ν
0.257
Pugh 比 K/G
1.728
维氏硬度估算
4.679
GPa
韧性
Ductile
各向异性
0.425
拉梅 λ
31.603
GPa
特征分析
元素组成（原子分数）
组成信息
主元 / 基质元素
As · 0.667
元素家族
Metalloid-Nonmetal
溶质分数
0.333
间隙分数
0.000
弹性模量对比 (GPa)
弹性特征
弹性各向异性 AU
0.4250
均匀泊松比 ν
0.2570
Debye 温度
415.6
K
声速
2,679.3
m/s
均匀度
0.2570
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-7262
参考引用
The crystal structure and related material properties of ZnAs2 were obtained from the Materials Project database (MP-ID: mp-7262, 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_ZnAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69436264
_cell_length_b 8.02387316
_cell_length_c 9.26330243
_cell_angle_alpha 102.50121340
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnAs2
_chemical_formula_sum 'Zn8 As16'
_cell_volume 558.34421824
_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 0.74947005 0.39479191 0.08179493 1.0
Zn Zn1 1 0.24947005 0.10520809 0.91820507 1.0
Zn Zn2 1 0.25052995 0.60520809 0.91820507 1.0
Zn Zn3 1 0.75052995 0.89479191 0.08179493 1.0
Zn Zn4 1 0.10120276 0.22244030 0.38906059 1.0
Zn Zn5 1 0.60120276 0.27755970 0.61093941 1.0
Zn Zn6 1 0.89879724 0.77755970 0.61093941 1.0
Zn Zn7 1 0.39879724 0.72244030 0.38906059 1.0
As As8 1 0.42453292 0.21917896 0.38522487 1.0
As As9 1 0.92453292 0.28082104 0.61477513 1.0
As As10 1 0.57546708 0.78082104 0.61477513 1.0
As As11 1 0.07546708 0.71917896 0.38522487 1.0
As As12 1 0.01261120 0.43245736 0.23798194 1.0
As As13 1 0.51261120 0.06754264 0.76201806 1.0
As As14 1 0.98738880 0.56754264 0.76201806 1.0
As As15 1 0.48738880 0.93245736 0.23798194 1.0
As As16 1 0.49142399 0.43611950 0.24339776 1.0
As As17 1 0.99142399 0.06388050 0.75660224 1.0
As As18 1 0.50857601 0.56388050 0.75660224 1.0
As As19 1 0.00857601 0.93611950 0.24339776 1.0
As As20 1 0.25538677 0.39207944 0.06672323 1.0
As As21 1 0.75538677 0.10792056 0.93327677 1.0
As As22 1 0.74461323 0.60792056 0.93327677 1.0
As As23 1 0.24461323 0.89207944 0.06672323 1.0
