AsSe
弹性数据 ELAMP-ID: mp-542570 · 空间群: P2_1/c (#14)
基础信息
化学式
AsSe
MP-ID
mp-542570
元素数
2
位点数
32
密度
4.3626
g/cm³
体积
937.15
ų
晶胞参数 a
6.9186
Å
晶胞参数 b
9.8475
Å
晶胞参数 c
14.3851
Å
α 角
90.00
°
β 角
90.00
°
γ 角
107.02
°
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 |
|---|---|---|---|
| 11.23 | 7.8785 | 2.5 | (0,1,1) |
| 12.31 | 7.1926 | 4.3 | (0,0,2) |
| 13.93 | 6.3590 | 23.3 | (1,-1,0) |
| 14.74 | 6.0105 | 70.1 | (1,0,1) |
| 15.23 | 5.8161 | 17.3 | (1,-1,1) |
| 15.50 | 5.7159 | 100.0 | (0,1,2) |
| 18.22 | 4.8692 | 10.2 | (1,0,2) |
| 18.51 | 4.7934 | 17.9 | (1,1,0) |
| 18.85 | 4.7082 | 15.1 | (0,2,0) |
| 20.64 | 4.3033 | 5.0 | (1,-2,1) |
| 22.57 | 3.9393 | 11.0 | (0,2,2) |
| 22.91 | 3.8825 | 8.5 | (1,0,3) |
| 23.23 | 3.8286 | 1.9 | (1,-1,3) |
| 23.28 | 3.8209 | 5.0 | (1,-2,2) |
| 24.76 | 3.5963 | 20.5 | (0,0,4) |
| 26.53 | 3.3596 | 40.2 | (0,1,4) |
| 26.53 | 3.3595 | 40.8 | (0,2,3) |
| 26.55 | 3.3575 | 17.4 | (2,-1,1) |
| 26.95 | 3.3078 | 43.8 | (2,0,0) |
| 27.14 | 3.2851 | 1.3 | (1,-2,3) |
| 27.66 | 3.2248 | 33.6 | (1,-3,0) |
| 27.67 | 3.2237 | 20.1 | (2,0,1) |
| 28.06 | 3.1795 | 8.0 | (2,-2,0) |
| 28.24 | 3.1596 | 6.2 | (1,0,4) |
能量属性
形成能/原子
-0.11949
eV/atom
能量/原子
-14.62904
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-14.6290
eV/atom
体积/原子
29.29
ų
c/a 比
2.0792
电子属性
金属性
非金属
带隙
1.368
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
KVRH
1.962
GPa
GVRH
0.987
GPa
杨氏模量 E
-
GPa
泊松比 ν
0.285
Pugh 比 K/G
1.988
维氏硬度估算
-
GPa
韧性
Brittle
各向异性
138.494
拉梅 λ
1.304
GPa
特征分析
元素组成（原子分数）
组成信息
主元 / 基质元素
As · 0.500
元素家族
Metalloid-Nonmetal
溶质分数
0.500
间隙分数
0.000
弹性模量对比 (GPa)
弹性特征
弹性各向异性 AU
138.4940
均匀泊松比 ν
0.2850
均匀度
0.2850
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-542570
参考引用
The crystal structure and related material properties of AsSe were obtained from the Materials Project database (MP-ID: mp-542570, 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_AsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91857494
_cell_length_b 9.84752116
_cell_length_c 14.38513039
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 107.01839947
_symmetry_Int_Tables_number 1
_chemical_formula_structural AsSe
_chemical_formula_sum 'As16 Se16'
_cell_volume 937.15413751
_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
As As0 1 0.23807038 0.88079823 0.00998016 1.0
As As1 1 0.26192962 0.61920177 0.50998016 1.0
As As2 1 0.76192962 0.11920177 0.99001984 1.0
As As3 1 0.73807038 0.38079823 0.49001984 1.0
As As4 1 0.11703954 0.57507448 0.85743640 1.0
As As5 1 0.38296046 0.92492552 0.35743640 1.0
As As6 1 0.88296046 0.42492552 0.14256360 1.0
As As7 1 0.61703954 0.07507448 0.64256360 1.0
As As8 1 0.81314718 0.67523114 0.87371632 1.0
As As9 1 0.68685282 0.82476886 0.37371632 1.0
As As10 1 0.18685282 0.32476886 0.12628368 1.0
As As11 1 0.31314718 0.17523114 0.62628368 1.0
As As12 1 0.27420332 0.95639554 0.83654562 1.0
As As13 1 0.22579668 0.54360446 0.33654562 1.0
As As14 1 0.72579668 0.04360446 0.16345438 1.0
As As15 1 0.77420332 0.45639554 0.66345438 1.0
Se Se16 1 0.29529206 0.65360513 -0.00087072 1.0
Se Se17 1 0.20470794 0.84639487 0.49912928 1.0
Se Se18 1 0.70470794 0.34639487 0.00087072 1.0
Se Se19 1 0.79529206 0.15360513 0.50087072 1.0
Se Se20 1 0.88005052 0.78505051 0.02298441 1.0
Se Se21 1 0.61994948 0.71494949 0.52298441 1.0
Se Se22 1 0.11994948 0.21494949 0.97701559 1.0
Se Se23 1 0.38005052 0.28505051 0.47701559 1.0
Se Se24 1 0.34017862 0.75600478 0.76562638 1.0
Se Se25 1 0.15982138 0.74399522 0.26562638 1.0
Se Se26 1 0.65982138 0.24399522 0.23437362 1.0
Se Se27 1 0.84017862 0.25600478 0.73437362 1.0
Se Se28 1 0.93009579 0.89218779 0.78890981 1.0
Se Se29 1 0.56990421 0.60781221 0.28890981 1.0
Se Se30 1 0.06990421 0.10781221 0.21109019 1.0
Se Se31 1 0.43009579 0.39218779 0.71109019 1.0
