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BaHSe2S5

Alexandria ALEX

Alex-ID: agm007126243 · 空间群: P2_1 (#4)

基础信息

化学式
BaHSe2S5
Alex-ID
agm007126243
元素数
4
位点数
18
空间群
P2_1 (#4)
晶系
monoclinic
体积
548.42
ų
晶胞参数 a
17.3774
Å
晶胞参数 b
6.1498
Å
晶胞参数 c
5.9132
Å
α 角
60.21
°
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
BaHSe2S5
Ba
2.00 · 11.1%
H
2.00 · 11.1%
Se
4.00 · 22.2%
S
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.1461
eV/atom
形成能
-0.7311
eV/atom
校正后总能量
-78.7216
eV
原始总能量
-72.0870
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
6.2854
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_749_spg4

分解产物

BaS3 H2S Se SeS7

计算时间

2024-03-06 06:19:17.437787

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: agm007126243).

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 agm007126243
data_agm007126243
_cell_length_a     17.37740
_cell_length_b     6.14977
_cell_length_c     5.91321
_cell_angle_alpha  60.21037
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       548.42134
_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 0.52187 0.21965 0.28756 1.00000
  Ba2 Ba 0.02187 0.78035 0.71244 1.00000
  H1 H 0.15075 0.32401 0.02385 1.00000
  H2 H 0.65075 0.67599 0.97615 1.00000
  Se1 Se 0.17873 0.20358 0.54520 1.00000
  Se2 Se 0.39478 0.70889 0.67305 1.00000
  Se3 Se 0.67873 0.79642 0.45480 1.00000
  Se4 Se 0.89478 0.29111 0.32695 1.00000
  S1 S 0.88081 0.60463 0.42742 1.00000
  S2 S 0.07172 0.26274 0.71160 1.00000
  S3 S 0.18111 0.47535 0.11115 1.00000
  S4 S 0.34176 0.02831 0.35697 1.00000
  S5 S 0.45448 0.13602 0.83052 1.00000
  S6 S 0.38081 0.39537 0.57258 1.00000
  S7 S 0.57172 0.73726 0.28840 1.00000
  S8 S 0.68111 0.52465 0.88885 1.00000
  S9 S 0.84176 0.97169 0.64303 1.00000
  S10 S 0.95448 0.86398 0.16948 1.00000
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