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La5Pa3Bi8

Alexandria ALEX

Alex-ID: agm009371978 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
La5Pa3Bi8
Alex-ID
agm009371978
元素数
3
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
557.21
ų
晶胞参数 a
9.2742
Å
晶胞参数 b
9.2742
Å
晶胞参数 c
9.2742
Å
α 角
59.47
°
β 角
59.47
°
γ 角
59.47
°

组成

元素组成（原子分数）
组成信息
化学式
La5Pa3Bi8
La
5.00 · 31.3%
Pa
3.00 · 18.8%
Bi
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0720
eV/atom
形成能
-0.6677
eV/atom
校正后总能量
-94.8646
eV
原始总能量
-94.8646
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0043
eV
费米能级态密度
22.1678
总磁矩
3.7167
μB

其他信息

原型 ID

A3B5C8_3_spg166

分解产物

La3PaBi5 Pa7Bi LaBi

计算时间

2024-05-14 11:10:48.191413

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: agm009371978).

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 agm009371978
data_agm009371978
_cell_length_a     9.27424
_cell_length_b     9.27424
_cell_length_c     9.27424
_cell_angle_alpha  59.46704
_cell_angle_beta   59.46704
_cell_angle_gamma  59.46704
_cell_volume       557.21499
_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
  La1 La 0.00000 0.50000 0.50000 1.00000
  La2 La 0.50000 0.50000 0.00000 1.00000
  La3 La 0.00000 0.00000 0.00000 1.00000
  La4 La 0.50000 0.00000 0.50000 1.00000
  La5 La 0.50000 0.50000 0.50000 1.00000
  Pa1 Pa 0.00000 0.50000 0.00000 1.00000
  Pa2 Pa 0.00000 0.00000 0.50000 1.00000
  Pa3 Pa 0.50000 0.00000 0.00000 1.00000
  Bi1 Bi 0.24997 0.24997 0.75947 1.00000
  Bi2 Bi 0.75947 0.24997 0.24997 1.00000
  Bi3 Bi 0.24997 0.75947 0.24997 1.00000
  Bi4 Bi 0.75396 0.75396 0.75396 1.00000
  Bi5 Bi 0.75003 0.75003 0.24053 1.00000
  Bi6 Bi 0.24053 0.75003 0.75003 1.00000
  Bi7 Bi 0.75003 0.24053 0.75003 1.00000
  Bi8 Bi 0.24604 0.24604 0.24604 1.00000
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