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Bi12AsRh4

Alexandria ALEX

Alex-ID: agm099564682 · 空间群: P1 (#1)

基础信息

化学式
Bi12AsRh4
Alex-ID
agm099564682
元素数
3
位点数
17
空间群
P1 (#1)
晶系
triclinic
体积
484.23
ų
晶胞参数 a
5.8103
Å
晶胞参数 b
8.7523
Å
晶胞参数 c
9.7404
Å
α 角
96.36
°
β 角
81.08
°
γ 角
96.22
°

组成

元素组成(原子分数)
组成信息
化学式
Bi12AsRh4
Bi
12.00 · 70.6%
As
1.00 · 5.9%
Rh
4.00 · 23.5%

能量与稳定性

凸包上方能量
0.1681
eV/atom
形成能
-0.0221
eV/atom
校正后总能量
-81.0028
eV
原始总能量
-81.0028
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
7.9212
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C12_822_spg1

分解产物

Bi4Rh BiAsRh Bi2Rh

计算时间

2025-04-21 19:02:56

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: agm099564682).

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 agm099564682
data_agm099564682
_cell_length_a     5.81025
_cell_length_b     8.75229
_cell_length_c     9.74038
_cell_angle_alpha  96.36466
_cell_angle_beta   81.08172
_cell_angle_gamma  96.21521
_cell_volume       484.22637
_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
  Bi1 Bi 0.57010 0.97203 0.70802 1.00000
  Bi2 Bi 0.67938 0.95530 0.24059 1.00000
  Bi3 Bi 0.32000 0.49481 0.75410 1.00000
  Bi4 Bi 0.65656 0.59043 0.08342 1.00000
  Bi5 Bi 0.41336 0.22639 0.01962 1.00000
  Bi6 Bi 0.31800 0.18263 0.47604 1.00000
  Bi7 Bi 0.24792 0.82688 0.97114 1.00000
  Bi8 Bi 0.57195 0.59514 0.41923 1.00000
  Bi9 Bi 0.80170 0.31962 0.64777 1.00000
  Bi10 Bi 0.98192 0.32083 0.27235 1.00000
  Bi11 Bi 0.00673 0.79796 0.69276 1.00000
  Bi12 Bi 0.10268 0.72102 0.28863 1.00000
  As1 As 0.99813 0.27975 0.90734 1.00000
  Rh1 Rh 0.21578 0.04036 0.22552 1.00000
  Rh2 Rh 0.36455 0.87134 0.47939 1.00000
  Rh3 Rh 0.16283 0.51316 0.04806 1.00000
  Rh4 Rh 0.08840 0.54234 0.51603 1.00000
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