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Al2AsH

Alexandria ALEX

Alex-ID: agm007396629 · 空间群: P2_1/c (#14)

基础信息

化学式
Al2AsH
Alex-ID
agm007396629
元素数
3
位点数
16
空间群
P2_1/c (#14)
晶系
monoclinic
体积
319.27
ų
晶胞参数 a
6.4350
Å
晶胞参数 b
8.9411
Å
晶胞参数 c
6.4227
Å
α 角
59.77
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Al2AsH
Al
8.00 · 50.0%
As
4.00 · 25.0%
H
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.1952
eV/atom
形成能
-0.0886
eV/atom
校正后总能量
-62.9398
eV
原始总能量
-62.9398
eV

电子结构

间接带隙
1.3083
eV
直接带隙
1.5703
eV
费米能级态密度
-0.0005
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_2878_spg14

分解产物

Al AlAs AlH3

计算时间

2024-07-09 21:27:19.857254

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007396629).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm007396629
data_agm007396629
_cell_length_a     6.43498
_cell_length_b     8.94112
_cell_length_c     6.42267
_cell_angle_alpha  59.76677
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       319.27121
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Al1 Al 0.35548 0.47624 0.34538 1.00000
  Al2 Al 0.14452 0.97624 0.34538 1.00000
  Al3 Al 0.76951 0.18401 0.87815 1.00000
  Al4 Al 0.85548 0.02376 0.65462 1.00000
  Al5 Al 0.23049 0.81599 0.12185 1.00000
  Al6 Al 0.26951 0.31599 0.12185 1.00000
  Al7 Al 0.64452 0.52376 0.65462 1.00000
  Al8 Al 0.73049 0.68401 0.87815 1.00000
  As1 As 0.61019 0.73003 0.20914 1.00000
  As2 As 0.11019 0.76997 0.79086 1.00000
  As3 As 0.88981 0.23003 0.20914 1.00000
  As4 As 0.38981 0.26997 0.79086 1.00000
  H1 H 0.85458 0.39877 0.66709 1.00000
  H2 H 0.64542 0.89877 0.66709 1.00000
  H3 H 0.14542 0.60123 0.33291 1.00000
  H4 H 0.35458 0.10123 0.33291 1.00000
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