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BaHSeS

Alexandria ALEX

Alex-ID: agm005179221 · 空间群: I4mm (#107)

基础信息

化学式
BaHSeS
Alex-ID
agm005179221
元素数
4
位点数
4
空间群
I4mm (#107)
晶系
tetragonal
体积
103.75
ų
晶胞参数 a
4.2643
Å
晶胞参数 b
4.2639
Å
晶胞参数 c
6.4552
Å
α 角
109.29
°
β 角
109.33
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
BaHSeS
Ba
1.00 · 25.0%
H
1.00 · 25.0%
Se
1.00 · 25.0%
S
1.00 · 25.0%

能量与稳定性

凸包上方能量
0.2988
eV/atom
形成能
-1.0036
eV/atom
校正后总能量
-16.7948
eV
原始总能量
-16.1313
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
2.6567
总磁矩
1.0116
μB

其他信息

原型 ID

ABCD_1575_spg107

分解产物

BaSe2 H2S BaS

计算时间

2023-03-28 19:44:52.158364

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: agm005179221).

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 agm005179221
data_agm005179221
_cell_length_a     4.26426
_cell_length_b     4.26392
_cell_length_c     6.45515
_cell_angle_alpha  109.28531
_cell_angle_beta   109.33248
_cell_angle_gamma  90.00000
_cell_volume       103.74695
_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 0.60022 0.24298 0.48595 1.00000
  H1 H 0.30950 0.95449 0.90899 1.00000
  Se1 Se 0.91616 0.55412 0.10824 1.00000
  S1 S 0.19312 0.83565 0.67130 1.00000
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