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Cs3P2Rh3

Alexandria ALEX

Alex-ID: agm009017993 · 空间群: Cmcm (#63)

基础信息

化学式
Cs3P2Rh3
Alex-ID
agm009017993
元素数
3
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
639.28
ų
晶胞参数 a
11.2904
Å
晶胞参数 b
11.2904
Å
晶胞参数 c
13.0999
Å
α 角
90.00
°
β 角
90.00
°
γ 角
157.49
°

组成

元素组成(原子分数)
组成信息
化学式
Cs3P2Rh3
Cs
6.00 · 37.5%
P
4.00 · 25.0%
Rh
6.00 · 37.5%

能量与稳定性

凸包上方能量
0.2396
eV/atom
形成能
-0.2771
eV/atom
校正后总能量
-75.3195
eV
原始总能量
-75.3195
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0008
eV
费米能级态密度
11.6976
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C3_123_spg63

分解产物

Cs(PRh)2 PRh2 Cs

计算时间

2024-03-18 01:24:24.102016

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: agm009017993).

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 agm009017993
data_agm009017993
_cell_length_a     11.29044
_cell_length_b     11.29044
_cell_length_c     13.09990
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  157.49102
_cell_volume       639.28299
_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 0.61782 0.38218 0.59145 1.00000
  Cs2 Cs 0.38218 0.61782 0.09145 1.00000
  Cs3 Cs 0.61782 0.38218 0.90855 1.00000
  Cs4 Cs 0.38218 0.61782 0.40855 1.00000
  Cs5 Cs 0.87954 0.12046 0.75000 1.00000
  Cs6 Cs 0.12046 0.87954 0.25000 1.00000
  P1 P 0.72560 0.27440 0.10344 1.00000
  P2 P 0.27440 0.72560 0.60344 1.00000
  P3 P 0.72560 0.27440 0.39656 1.00000
  P4 P 0.27440 0.72560 0.89656 1.00000
  Rh1 Rh 0.76998 0.23002 0.55619 1.00000
  Rh2 Rh 0.23002 0.76998 0.05619 1.00000
  Rh3 Rh 0.76998 0.23002 0.94381 1.00000
  Rh4 Rh 0.23002 0.76998 0.44381 1.00000
  Rh5 Rh 0.22352 0.77648 0.75000 1.00000
  Rh6 Rh 0.77648 0.22352 0.25000 1.00000
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