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Pa2BeRh3

Alexandria ALEX

Alex-ID: agm005694302 · 空间群: R-3m (#166)

基础信息

化学式
Pa2BeRh3
Alex-ID
agm005694302
元素数
3
位点数
6
空间群
R-3m (#166)
晶系
trigonal
体积
100.81
ų
晶胞参数 a
4.9693
Å
晶胞参数 b
4.9693
Å
晶胞参数 c
4.9693
Å
α 角
67.59
°
β 角
67.59
°
γ 角
67.59
°

组成

元素组成(原子分数)
组成信息
化学式
Pa2BeRh3
Pa
2.00 · 33.3%
Be
1.00 · 16.7%
Rh
3.00 · 50.0%

能量与稳定性

凸包上方能量
0.0245
eV/atom
形成能
-0.7207
eV/atom
校正后总能量
-49.1019
eV
原始总能量
-49.1019
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
5.9670
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_8_spg166

分解产物

Pa3BeRh5 Be5Rh PaRh

计算时间

2023-08-07 05:47:18.603879

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: agm005694302).

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 agm005694302
data_agm005694302
_cell_length_a     4.96929
_cell_length_b     4.96929
_cell_length_c     4.96929
_cell_angle_alpha  67.59258
_cell_angle_beta   67.59257
_cell_angle_gamma  67.59258
_cell_volume       100.80686
_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
  Pa1 Pa 0.37521 0.37521 0.37521 1.00000
  Pa2 Pa 0.62479 0.62479 0.62479 1.00000
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Rh2 Rh 0.50000 0.00000 0.00000 1.00000
  Rh3 Rh 0.00000 0.50000 0.00000 1.00000
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