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Pr2BPRh6

Alexandria ALEX

Alex-ID: agm015978377 · 空间群: Fm-3m (#225)

基础信息

化学式
Pr2BPRh6
Alex-ID
agm015978377
元素数
4
位点数
10
空间群
Fm-3m (#225)
晶系
cubic
体积
168.01
ų
晶胞参数 a
6.1936
Å
晶胞参数 b
6.1936
Å
晶胞参数 c
6.1936
Å
α 角
120.02
°
β 角
119.98
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pr2BPRh6
Pr
2.00 · 20.0%
B
1.00 · 10.0%
P
1.00 · 10.0%
Rh
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0299
eV/atom
形成能
-0.7396
eV/atom
校正后总能量
-73.1601
eV
原始总能量
-73.1601
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0026
eV
费米能级态密度
1.3535
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_2155_spg8

分解产物

PrPRh3 PrBRh3

计算时间

2024-08-25 13:12:39.003497

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: agm015978377).

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 agm015978377
data_agm015978377
_cell_length_a     6.19360
_cell_length_b     6.19360
_cell_length_c     6.19360
_cell_angle_alpha  120.02167
_cell_angle_beta   119.97559
_cell_angle_gamma  90.00238
_cell_volume       168.00582
_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
  Pr1 Pr 0.25013 0.25013 0.00000 1.00000
  Pr2 Pr 0.75059 0.75059 0.00000 1.00000
  B1 B 0.49951 0.99951 0.50000 1.00000
  P1 P 0.99958 0.49958 0.50000 1.00000
  Rh1 Rh 0.74135 0.75900 0.49947 1.00000
  Rh2 Rh 0.74090 0.24090 0.50000 1.00000
  Rh3 Rh 0.25953 0.24188 0.50053 1.00000
  Rh4 Rh 0.25953 0.75900 0.01765 1.00000
  Rh5 Rh 0.25855 0.75855 0.50000 1.00000
  Rh6 Rh 0.74135 0.24188 0.98235 1.00000
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