La3Bi2As

Alexandria ALEX

Alex-ID: agm005759178 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

La3Bi2As

Alex-ID

agm005759178

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

822.17

Å³

晶胞参数 a

7.9655

晶胞参数 b

7.9655

晶胞参数 c

14.4884

α 角

100.58

β 角

100.58

γ 角

109.40

组成

元素组成（原子分数）

组成信息

化学式

La3Bi2As

12.00 · 50.0%

8.00 · 33.3%

4.00 · 16.7%

能量与稳定性

凸包上方能量

0.0214

eV/atom

形成能

-1.2079

eV/atom

校正后总能量

-137.7642

原始总能量

-137.7642

电子结构

间接带隙

0.0000

直接带隙

0.0017

费米能级态密度

3.6005

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_36_spg70

分解产物

LaBi LaAs

计算时间

2023-08-07 05:06:15.366881

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: agm005759178).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005759178
data_agm005759178
_cell_length_a     7.96547
_cell_length_b     7.96547
_cell_length_c     14.48842
_cell_angle_alpha  100.57916
_cell_angle_beta   100.57917
_cell_angle_gamma  109.39758
_cell_volume       822.16602
_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 0.16361 0.67786 0.82671 1.00000
  La2 La 0.66310 0.14885 0.82671 1.00000
  La3 La 0.08639 0.07214 0.67329 1.00000
  La4 La 0.58690 0.60115 0.67329 1.00000
  La5 La 0.01725 0.51725 0.50000 1.00000
  La6 La 0.48275 0.98275 0.50000 1.00000
  La7 La 0.39885 0.41310 0.32671 1.00000
  La8 La 0.92786 0.91361 0.32671 1.00000
  La9 La 0.85115 0.33690 0.17329 1.00000
  La10 La 0.32214 0.83639 0.17329 1.00000
  La11 La 0.23275 0.23275 0.00000 1.00000
  La12 La 0.76725 0.76725 0.00000 1.00000
  Bi1 Bi 0.99840 0.49840 0.99680 1.00000
  Bi2 Bi 0.41889 0.41889 0.83777 1.00000
  Bi3 Bi 0.83111 0.33111 0.66223 1.00000
  Bi4 Bi 0.25160 0.25160 0.50320 1.00000
  Bi5 Bi 0.74840 0.74840 0.49680 1.00000
  Bi6 Bi 0.66889 0.16889 0.33777 1.00000
  Bi7 Bi 0.58111 0.58111 0.16223 1.00000
  Bi8 Bi 0.50160 0.00160 0.00320 1.00000
  As1 As 0.91651 0.91651 0.83301 1.00000
  As2 As 0.33349 0.83349 0.66699 1.00000
  As3 As 0.16651 0.66651 0.33301 1.00000
  As4 As 0.08349 0.08349 0.16699 1.00000

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