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Ac3LaBi3

Alexandria ALEX

Alex-ID: agm005977873 · 空间群: P2_13 (#198)

Alexandria Database API

基础信息

化学式
Ac3LaBi3
Alex-ID
agm005977873
元素数
3
位点数
28
空间群
P2_13 (#198)
晶系
cubic
体积
1,052.79
ų
晶胞参数 a
10.1730
Å
晶胞参数 b
10.1730
Å
晶胞参数 c
10.1730
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ac3LaBi3
Ac
12.00 · 42.9%
La
4.00 · 14.3%
Bi
12.00 · 42.9%

能量与稳定性

凸包上方能量
0.0407
eV/atom
形成能
-0.8389
eV/atom
校正后总能量
-139.0724
eV
原始总能量
-139.0724
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0119
eV
费米能级态密度
35.5213
总磁矩
-0.0008
μB

其他信息

原型 ID

AB3C3_75_spg198

分解产物

La5Bi3 Ac AcBi

计算时间

2023-08-06 03:38:10.895750

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: agm005977873).

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 agm005977873
data_agm005977873
_cell_length_a     10.17295
_cell_length_b     10.17295
_cell_length_c     10.17295
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1052.78831
_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
  Ac1 Ac 0.82255 0.32255 0.17745 1.00000
  Ac2 Ac 0.93147 0.93147 0.93147 1.00000
  Ac3 Ac 0.81979 0.68021 0.31979 1.00000
  Ac4 Ac 0.17745 0.82255 0.32255 1.00000
  Ac5 Ac 0.18021 0.18021 0.18021 1.00000
  Ac6 Ac 0.31979 0.81979 0.68021 1.00000
  Ac7 Ac 0.06853 0.43147 0.56853 1.00000
  Ac8 Ac 0.32255 0.17745 0.82255 1.00000
  Ac9 Ac 0.68021 0.31979 0.81979 1.00000
  Ac10 Ac 0.67745 0.67745 0.67745 1.00000
  Ac11 Ac 0.56853 0.06853 0.43147 1.00000
  Ac12 Ac 0.43147 0.56853 0.06853 1.00000
  La1 La 0.07170 0.57170 0.92830 1.00000
  La2 La 0.92830 0.07170 0.57170 1.00000
  La3 La 0.42830 0.42830 0.42830 1.00000
  La4 La 0.57170 0.92830 0.07170 1.00000
  Bi1 Bi 0.75526 0.62751 0.99776 1.00000
  Bi2 Bi 0.87249 0.00224 0.25526 1.00000
  Bi3 Bi 0.99776 0.75526 0.62751 1.00000
  Bi4 Bi 0.12751 0.50224 0.24474 1.00000
  Bi5 Bi 0.24474 0.12751 0.50224 1.00000
  Bi6 Bi 0.25526 0.87249 0.00224 1.00000
  Bi7 Bi 0.00224 0.25526 0.87249 1.00000
  Bi8 Bi 0.37249 0.49776 0.74474 1.00000
  Bi9 Bi 0.50224 0.24474 0.12751 1.00000
  Bi10 Bi 0.62751 0.99776 0.75526 1.00000
  Bi11 Bi 0.74474 0.37249 0.49776 1.00000
  Bi12 Bi 0.49776 0.74474 0.37249 1.00000
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