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Cs3Ce2PrS6

Alexandria ALEX

Alex-ID: agm032204430 · 空间群: C2/m (#12)

基础信息

化学式
Cs3Ce2PrS6
Alex-ID
agm032204430
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
383.84
ų
晶胞参数 a
10.3867
Å
晶胞参数 b
10.3867
Å
晶胞参数 c
9.4624
Å
α 角
69.33
°
β 角
110.67
°
γ 角
156.23
°

组成

元素组成(原子分数)
组成信息
化学式
Cs3Ce2PrS6
Cs
3.00 · 25.0%
Ce
2.00 · 16.7%
Pr
1.00 · 8.3%
S
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0030
eV/atom
形成能
-2.0984
eV/atom
校正后总能量
-69.1666
eV
原始总能量
-65.1858
eV

电子结构

间接带隙
0.0338
eV
直接带隙
0.0350
eV
费米能级态密度
11.0073
总磁矩
1.9990
μB

其他信息

原型 ID

AB2C3D6_28_spg12

分解产物

CsCeS2 CsPrS2

计算时间

2025-01-03 18:46:05

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: agm032204430).

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 agm032204430
data_agm032204430
_cell_length_a     10.38670
_cell_length_b     10.38670
_cell_length_c     9.46243
_cell_angle_alpha  69.33316
_cell_angle_beta   110.66684
_cell_angle_gamma  156.22589
_cell_volume       383.83520
_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 0.50000 0.00000 1.00000
  Cs2 Cs 0.16629 0.83371 0.33276 1.00000
  Cs3 Cs 0.83371 0.16629 0.66724 1.00000
  Ce1 Ce 0.16664 0.83336 0.83314 1.00000
  Ce2 Ce 0.83336 0.16664 0.16686 1.00000
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  S1 S 0.65305 0.34695 0.61995 1.00000
  S2 S 0.31869 0.68131 0.95369 1.00000
  S3 S 0.34695 0.65305 0.38005 1.00000
  S4 S 0.98534 0.01466 0.28337 1.00000
  S5 S 0.01466 0.98534 0.71662 1.00000
  S6 S 0.68131 0.31869 0.04631 1.00000
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