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CsTePRh

Alexandria ALEX

Alex-ID: agm002124159 · 空间群: P1 (#1)

基础信息

化学式
CsTePRh
Alex-ID
agm002124159
元素数
4
位点数
4
空间群
P1 (#1)
晶系
triclinic
体积
132.00
ų
晶胞参数 a
4.0570
Å
晶胞参数 b
5.0505
Å
晶胞参数 c
7.1066
Å
α 角
107.90
°
β 角
102.33
°
γ 角
98.08
°

组成

元素组成(原子分数)
组成信息
化学式
CsTePRh
Cs
1.00 · 25.0%
Te
1.00 · 25.0%
P
1.00 · 25.0%
Rh
1.00 · 25.0%

能量与稳定性

凸包上方能量
0.4948
eV/atom
形成能
-0.2994
eV/atom
校正后总能量
-17.9571
eV
原始总能量
-17.9571
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
0.7280
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD_579_spg1

分解产物

CsTe P2Rh PRh2

计算时间

2021-11-12 23:38:02.650061

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: agm002124159).

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 agm002124159
data_agm002124159
_cell_length_a     4.05704
_cell_length_b     5.05048
_cell_length_c     7.10662
_cell_angle_alpha  107.89724
_cell_angle_beta   102.33012
_cell_angle_gamma  98.08124
_cell_volume       131.99995
_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 0.05459 0.38986 0.45038 1.00000
  Te1 Te 0.77933 0.64251 0.96868 1.00000
  P1 P 0.35328 0.21984 0.98671 1.00000
  Rh1 Rh 0.78015 0.07672 0.83621 1.00000
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