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La4BiPbSe2

Alexandria ALEX

Alex-ID: agm004859645 · 空间群: P2/m (#10)

基础信息

化学式
La4BiPbSe2
Alex-ID
agm004859645
元素数
4
位点数
8
空间群
P2/m (#10)
晶系
monoclinic
体积
260.74
ų
晶胞参数 a
4.5378
Å
晶胞参数 b
7.7589
Å
晶胞参数 c
7.8659
Å
α 角
70.30
°
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
La4BiPbSe2
La
4.00 · 50.0%
Bi
1.00 · 12.5%
Pb
1.00 · 12.5%
Se
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.0263
eV/atom
形成能
-1.3930
eV/atom
校正后总能量
-45.4239
eV
原始总能量
-45.4239
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
2.7754
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_343_spg10

分解产物

LaSe LaPb2 La5Pb3Se LaBi

计算时间

2022-07-20 10:52:53.962863

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: agm004859645).

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 agm004859645
data_agm004859645
_cell_length_a     4.53777
_cell_length_b     7.75892
_cell_length_c     7.86594
_cell_angle_alpha  70.29914
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99968
_cell_volume       260.73503
_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 0.76295 0.74308 1.00000
  La2 La 1.00000 0.23706 0.25692 1.00000
  La3 La 0.50000 0.76186 0.24802 1.00000
  La4 La 0.50000 0.23814 0.75198 1.00000
  Bi1 Bi 0.50000 0.50000 1.00000 1.00000
  Pb1 Pb 0.00000 0.49999 0.50000 1.00000
  Se1 Se 0.00000 0.00000 1.00000 1.00000
  Se2 Se 0.50000 0.00000 0.50000 1.00000
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