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RePSe2

Alexandria ALEX

Alex-ID: agm004366362 · 空间群: Cm (#8)

基础信息

化学式
RePSe2
Alex-ID
agm004366362
元素数
3
位点数
4
空间群
Cm (#8)
晶系
monoclinic
体积
90.76
ų
晶胞参数 a
4.4200
Å
晶胞参数 b
4.4200
Å
晶胞参数 c
7.0959
Å
α 角
78.97
°
β 角
78.97
°
γ 角
41.98
°

组成

元素组成(原子分数)
组成信息
化学式
RePSe2
Re
1.00 · 25.0%
P
1.00 · 25.0%
Se
2.00 · 50.0%

能量与稳定性

凸包上方能量
0.3033
eV/atom
形成能
-0.0262
eV/atom
校正后总能量
-24.9442
eV
原始总能量
-24.9442
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0063
eV
费米能级态密度
1.9545
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_246_spg8

分解产物

ReP4 PSe ReSe2

计算时间

2023-03-17 01:50:21.940795

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: agm004366362).

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 agm004366362
data_agm004366362
_cell_length_a     4.42003
_cell_length_b     4.42003
_cell_length_c     7.09590
_cell_angle_alpha  78.96625
_cell_angle_beta   78.96625
_cell_angle_gamma  41.98460
_cell_volume       90.76463
_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
  Re1 Re 0.68602 0.68602 0.64776 1.00000
  P1 P 0.40772 0.40772 0.59759 1.00000
  Se1 Se 0.11151 0.11151 0.92329 1.00000
  Se2 Se 0.29475 0.29475 0.33137 1.00000
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