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Ce2Pr3S8

Alexandria ALEX

Alex-ID: agm005641124 · 空间群: Cmmm (#65)

基础信息

化学式
Ce2Pr3S8
Alex-ID
agm005641124
元素数
3
位点数
13
空间群
Cmmm (#65)
晶系
orthorhombic
体积
323.54
ų
晶胞参数 a
4.7652
Å
晶胞参数 b
9.8728
Å
晶胞参数 c
8.4673
Å
α 角
125.69
°
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
Ce2Pr3S8
Ce
2.00 · 15.4%
Pr
3.00 · 23.1%
S
8.00 · 61.5%

能量与稳定性

凸包上方能量
0.1762
eV/atom
形成能
-2.2382
eV/atom
校正后总能量
-88.3362
eV
原始总能量
-83.0285
eV

电子结构

间接带隙
0.0236
eV
直接带隙
0.0236
eV
费米能级态密度
9.2574
总磁矩
1.0480
μB

其他信息

原型 ID

A2B3C8_146_spg65

分解产物

CePr2S5 Ce3S5 Pr2S3

计算时间

2023-06-16 10:54:10.969545

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: agm005641124).

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 agm005641124
data_agm005641124
_cell_length_a     4.76524
_cell_length_b     9.87276
_cell_length_c     8.46729
_cell_angle_alpha  125.68791
_cell_angle_beta   89.99998
_cell_angle_gamma  90.00000
_cell_volume       323.54490
_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
  Ce1 Ce 0.50000 0.26502 0.53003 1.00000
  Ce2 Ce 0.50000 0.73498 0.46997 1.00000
  Pr1 Pr 0.50000 0.00000 0.00000 1.00000
  Pr2 Pr 1.00000 0.28419 0.99986 1.00000
  Pr3 Pr 0.00000 0.71581 0.00014 1.00000
  S1 S 0.00000 0.63113 0.26222 1.00000
  S2 S 1.00000 0.36887 0.73778 1.00000
  S3 S 1.00000 0.12203 0.24405 1.00000
  S4 S 0.00000 0.87797 0.75595 1.00000
  S5 S 0.50000 0.63093 0.74799 1.00000
  S6 S 0.50000 0.11696 0.74789 1.00000
  S7 S 0.50000 0.88304 0.25211 1.00000
  S8 S 0.50000 0.36907 0.25201 1.00000
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