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Ba2AsH

Alexandria ALEX

Alex-ID: agm005688158 · 空间群: Cmce (#64)

Alexandria Database API

基础信息

化学式
Ba2AsH
Alex-ID
agm005688158
元素数
3
位点数
16
空间群
Cmce (#64)
晶系
orthorhombic
体积
558.08
ų
晶胞参数 a
7.6871
Å
晶胞参数 b
8.7732
Å
晶胞参数 c
9.2056
Å
α 角
90.00
°
β 角
90.00
°
γ 角
115.98
°

组成

元素组成（原子分数）
组成信息
化学式
Ba2AsH
Ba
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
0.1231
eV/atom
形成能
-0.7833
eV/atom
校正后总能量
-59.4720
eV
原始总能量
-59.4720
eV

电子结构

间接带隙
0.8289
eV
直接带隙
0.8989
eV
费米能级态密度
-0.0309
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_55_spg64

分解产物

Ba5As3H BaH2

计算时间

2023-07-10 01:33:15.508935

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: agm005688158).

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 agm005688158
data_agm005688158
_cell_length_a     7.68707
_cell_length_b     8.77320
_cell_length_c     9.20560
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  115.98267
_cell_volume       558.07831
_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
  Ba1 Ba 0.61483 0.22966 0.37049 1.00000
  Ba2 Ba 0.38517 0.77034 0.62951 1.00000
  Ba3 Ba 0.88517 0.77034 0.87049 1.00000
  Ba4 Ba 0.11483 0.22966 0.12951 1.00000
  Ba5 Ba 0.58293 0.66586 0.25000 1.00000
  Ba6 Ba 0.91707 0.33414 0.75000 1.00000
  Ba7 Ba 0.41707 0.33414 0.75000 1.00000
  Ba8 Ba 0.08293 0.66586 0.25000 1.00000
  As1 As 0.69472 0.38944 0.05457 1.00000
  As2 As 0.30528 0.61056 0.94543 1.00000
  As3 As 0.80528 0.61056 0.55457 1.00000
  As4 As 0.19472 0.38944 0.44543 1.00000
  H1 H 0.94367 0.88733 0.14921 1.00000
  H2 H 0.05633 0.11267 0.85079 1.00000
  H3 H 0.55633 0.11267 0.64921 1.00000
  H4 H 0.44367 0.88733 0.35079 1.00000
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