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Cs5Ce2S4Br9

Alexandria ALEX

Alex-ID: agm010913348 · 空间群: Immm (#71)

基础信息

化学式
Cs5Ce2S4Br9
Alex-ID
agm010913348
元素数
4
位点数
20
空间群
Immm (#71)
晶系
orthorhombic
体积
786.30
ų
晶胞参数 a
7.7921
Å
晶胞参数 b
11.3067
Å
晶胞参数 c
11.2549
Å
α 角
120.14
°
β 角
110.18
°
γ 角
90.01
°

组成

元素组成(原子分数)
组成信息
化学式
Cs5Ce2S4Br9
Cs
5.00 · 25.0%
Ce
2.00 · 10.0%
S
4.00 · 20.0%
Br
9.00 · 45.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.7498
eV/atom
校正后总能量
-82.7123
eV
原始总能量
-80.0585
eV

电子结构

间接带隙
0.6348
eV
直接带隙
0.6371
eV
费米能级态密度
-0.6411
总磁矩
0.0000
μB

其他信息

原型 ID

A2B4C5D9_0_spg71

分解产物

CsS10 CeS3 Cs2CeBr6 CsBr

计算时间

2024-12-30 04:22:01

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: agm010913348).

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 agm010913348
data_agm010913348
_cell_length_a     7.79213
_cell_length_b     11.30670
_cell_length_c     11.25493
_cell_angle_alpha  120.14183
_cell_angle_beta   110.18281
_cell_angle_gamma  90.00527
_cell_volume       786.29574
_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 0.15657 0.38471 0.31241 1.00000
  Cs2 Cs 0.84343 0.61529 0.68759 1.00000
  Cs3 Cs 0.84342 0.07239 0.68764 1.00000
  Cs4 Cs 0.15658 0.92761 0.31236 1.00000
  Cs5 Cs 0.50000 0.00000 0.00000 1.00000
  Ce1 Ce 0.39089 0.39151 0.78300 1.00000
  Ce2 Ce 0.60911 0.60849 0.21700 1.00000
  S1 S 0.73007 0.40888 0.99929 1.00000
  S2 S 0.73017 0.59024 0.99922 1.00000
  S3 S 0.26983 0.40976 0.00078 1.00000
  S4 S 0.26993 0.59112 0.00071 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  Br2 Br 0.02265 0.27712 0.55406 1.00000
  Br3 Br 0.47120 0.72364 0.44726 1.00000
  Br4 Br 0.97735 0.72288 0.44594 1.00000
  Br5 Br 0.52880 0.27636 0.55274 1.00000
  Br6 Br 0.36415 0.62194 0.72937 1.00000
  Br7 Br 0.63585 0.37806 0.27063 1.00000
  Br8 Br 0.63619 0.89252 0.27059 1.00000
  Br9 Br 0.36381 0.10748 0.72941 1.00000
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