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LaSeI

Alexandria ALEX

Alex-ID: agm002018917 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
LaSeI
Alex-ID
agm002018917
元素数
3
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
413.41
ų
晶胞参数 a
7.6881
Å
晶胞参数 b
4.1386
Å
晶胞参数 c
12.9936
Å
α 角
90.00
°
β 角
90.56
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
LaSeI
La
4.00 · 33.3%
Se
4.00 · 33.3%
I
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0658
eV/atom
形成能
-1.7505
eV/atom
校正后总能量
-60.8783
eV
原始总能量
-60.8783
eV

电子结构

间接带隙
0.7017
eV
直接带隙
0.8407
eV
费米能级态密度
-0.0644
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_4591_spg8

分解产物

LaSeI

计算时间

2021-11-13 06:22:06.315218

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: agm002018917).

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 agm002018917
data_agm002018917
_cell_length_a     7.68813
_cell_length_b     4.13856
_cell_length_c     12.99363
_cell_angle_alpha  90.00000
_cell_angle_beta   90.56419
_cell_angle_gamma  90.00000
_cell_volume       413.40851
_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 0.94746 0.00000 0.25733 1.00000
  La2 La 0.94746 0.50000 0.75733 1.00000
  La3 La 0.44415 0.00000 0.09870 1.00000
  La4 La 0.44415 0.50000 0.59870 1.00000
  Se1 Se 0.19608 0.00000 0.67811 1.00000
  Se2 Se 0.19608 0.50000 0.17811 1.00000
  Se3 Se 0.69606 0.00000 0.67799 1.00000
  Se4 Se 0.69606 0.50000 0.17799 1.00000
  I1 I 0.95035 0.00000 0.94960 1.00000
  I2 I 0.95035 0.50000 0.44960 1.00000
  I3 I 0.44626 0.00000 0.40650 1.00000
  I4 I 0.44626 0.50000 0.90650 1.00000
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