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Cs2ReS

Alexandria ALEX

Alex-ID: agm005491371 · 空间群: I-42d (#122)

基础信息

化学式
Cs2ReS
Alex-ID
agm005491371
元素数
3
位点数
8
空间群
I-42d (#122)
晶系
tetragonal
体积
388.62
ų
晶胞参数 a
9.6163
Å
晶胞参数 b
9.6163
Å
晶胞参数 c
9.6163
Å
α 角
93.05
°
β 角
93.05
°
γ 角
153.31
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2ReS
Cs
4.00 · 50.0%
Re
2.00 · 25.0%
S
2.00 · 25.0%

能量与稳定性

凸包上方能量
1.0992
eV/atom
形成能
0.1758
eV/atom
校正后总能量
-35.1707
eV
原始总能量
-33.8437
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0220
eV
费米能级态密度
4.5448
总磁矩
2.5728
μB

其他信息

原型 ID

ABC2_1069_spg122

分解产物

Cs2S Re

计算时间

2023-03-19 04:49:01.508936

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: agm005491371).

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 agm005491371
data_agm005491371
_cell_length_a     9.61627
_cell_length_b     9.61627
_cell_length_c     9.61627
_cell_angle_alpha  93.05363
_cell_angle_beta   93.05363
_cell_angle_gamma  153.31112
_cell_volume       388.61583
_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 0.68470 0.37500 0.80970 1.00000
  Cs2 Cs 0.56530 0.87500 0.19030 1.00000
  Cs3 Cs 0.12500 0.31530 0.69030 1.00000
  Cs4 Cs 0.62500 0.43470 0.30970 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Re2 Re 0.25000 0.75000 0.50000 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.75000 0.25000 0.50000 1.00000
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