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LaBiAu

Alexandria ALEX

Alex-ID: agm003604178 · 空间群: R-3m (#166)

基础信息

化学式
LaBiAu
Alex-ID
agm003604178
元素数
3
位点数
6
空间群
R-3m (#166)
晶系
trigonal
体积
178.94
ų
晶胞参数 a
4.9721
Å
晶胞参数 b
4.9764
Å
晶胞参数 c
8.8327
Å
α 角
106.43
°
β 角
90.00
°
γ 角
119.97
°

组成

元素组成(原子分数)
组成信息
化学式
LaBiAu
La
2.00 · 33.3%
Bi
2.00 · 33.3%
Au
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0350
eV/atom
形成能
-0.8208
eV/atom
校正后总能量
-29.0961
eV
原始总能量
-29.0961
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0150
eV
费米能级态密度
2.5253
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_658_spg166

分解产物

LaBi LaAu2 La3Bi4Au3

计算时间

2022-03-07 09:26:05.888060

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: agm003604178).

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 agm003604178
data_agm003604178
_cell_length_a     4.97209
_cell_length_b     4.97638
_cell_length_c     8.83272
_cell_angle_alpha  106.43379
_cell_angle_beta   90.00000
_cell_angle_gamma  119.97148
_cell_volume       178.94210
_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 0.74197 0.48394 0.22503 1.00000
  La2 La 0.25803 0.51606 0.77497 1.00000
  Bi1 Bi 0.50000 0.00000 0.50000 1.00000
  Bi2 Bi 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.12443 0.24886 0.37173 1.00000
  Au2 Au 0.87557 0.75114 0.62827 1.00000
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