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Cs4H2Br5

Alexandria ALEX

Alex-ID: agm005663240 · 空间群: P2/m (#10)

基础信息

化学式
Cs4H2Br5
Alex-ID
agm005663240
元素数
3
位点数
11
空间群
P2/m (#10)
晶系
monoclinic
体积
545.00
ų
晶胞参数 a
4.9602
Å
晶胞参数 b
9.0066
Å
晶胞参数 c
12.2998
Å
α 角
82.67
°
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
Cs4H2Br5
Cs
4.00 · 36.4%
H
2.00 · 18.2%
Br
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.3252
eV/atom
形成能
-1.0553
eV/atom
校正后总能量
-29.8774
eV
原始总能量
-29.8774
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0162
eV
费米能级态密度
2.3392
总磁矩
0.1812
μB

其他信息

原型 ID

A2B4C5_810_spg10

分解产物

CsHBr2 CsH7Br2 CsBr

计算时间

2023-06-21 15:13:19.647303

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: agm005663240).

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 agm005663240
data_agm005663240
_cell_length_a     4.96017
_cell_length_b     9.00657
_cell_length_c     12.29981
_cell_angle_alpha  82.67399
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       544.99755
_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
  Cs1 Cs 0.50000 0.29158 0.64524 1.00000
  Cs2 Cs 0.50000 0.75424 0.88958 1.00000
  Cs3 Cs 0.50000 0.70842 0.35476 1.00000
  Cs4 Cs 0.50000 0.24576 0.11042 1.00000
  H1 H 0.00000 0.82045 0.64474 1.00000
  H2 H 0.00000 0.17955 0.35526 1.00000
  Br1 Br 0.00000 0.34883 0.40733 1.00000
  Br2 Br 0.00000 0.01769 0.29182 1.00000
  Br3 Br 0.00000 0.50000 0.00000 1.00000
  Br4 Br 0.00000 0.98231 0.70818 1.00000
  Br5 Br 0.00000 0.65117 0.59267 1.00000
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