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LaSm(CuSe2)2

Alexandria ALEX

Alex-ID: agm004787664 · 空间群: I222 (#23)

基础信息

化学式
LaSm(CuSe2)2
Alex-ID
agm004787664
元素数
4
位点数
8
空间群
I222 (#23)
晶系
orthorhombic
体积
194.51
ų
晶胞参数 a
6.8997
Å
晶胞参数 b
6.3465
Å
晶胞参数 c
6.3465
Å
α 角
67.93
°
β 角
57.07
°
γ 角
57.07
°

组成

元素组成(原子分数)
组成信息
化学式
LaSm(CuSe2)2
La
1.00 · 12.5%
Sm
1.00 · 12.5%
Cu
2.00 · 25.0%
Se
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.1579
eV/atom
形成能
-1.1134
eV/atom
校正后总能量
-40.8404
eV
原始总能量
-40.8404
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.7269
eV
费米能级态密度
0.7541
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_368_spg23

分解产物

La10Se19 Cu3Se2 SmCuSe2 Cu

计算时间

2022-07-13 14:30:11.537573

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: agm004787664).

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

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样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm004787664
data_agm004787664
_cell_length_a     6.89965
_cell_length_b     6.34651
_cell_length_c     6.34651
_cell_angle_alpha  67.92508
_cell_angle_beta   57.07241
_cell_angle_gamma  57.07241
_cell_volume       194.51315
_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 0.00000 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.16013 0.33987 0.33987 1.00000
  Cu2 Cu 0.83987 0.66013 0.66013 1.00000
  Se1 Se 0.45260 0.07038 0.51698 1.00000
  Se2 Se 0.03995 0.92962 0.48302 1.00000
  Se3 Se 0.96005 0.51698 0.07038 1.00000
  Se4 Se 0.54740 0.48302 0.92962 1.00000
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