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LaPSe2

Alexandria ALEX

Alex-ID: agm005519952 · 空间群: P2_1/c (#14)

基础信息

化学式
LaPSe2
Alex-ID
agm005519952
元素数
3
位点数
16
空间群
P2_1/c (#14)
晶系
monoclinic
体积
416.61
ų
晶胞参数 a
9.1455
Å
晶胞参数 b
5.5823
Å
晶胞参数 c
8.8073
Å
α 角
67.90
°
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
LaPSe2
P
4.00 · 25.0%
Se
8.00 · 50.0%
La
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.1937
eV/atom
形成能
-1.1287
eV/atom
校正后总能量
-87.3335
eV
原始总能量
-87.3335
eV

电子结构

间接带隙
0.5243
eV
直接带隙
0.8307
eV
费米能级态密度
-0.1364
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_7484_spg14

分解产物

LaSe2 P

计算时间

2023-07-28 05:01:44

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: agm005519952).

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 agm005519952
data_agm005519952
_cell_length_a     9.14549
_cell_length_b     5.58226
_cell_length_c     8.80732
_cell_angle_alpha  67.90211
_cell_angle_beta   89.99587
_cell_angle_gamma  90.00336
_cell_volume       416.60676
_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
  P1 P 0.96851 0.44660 0.26135 1.00000
  P2 P 0.46847 0.55342 0.23866 1.00000
  P3 P 0.03149 0.55340 0.73865 1.00000
  P4 P 0.53153 0.44658 0.76134 1.00000
  Se1 Se 0.48567 0.96363 0.25484 1.00000
  Se2 Se 0.98567 0.03645 0.24515 1.00000
  Se3 Se 0.51433 0.03637 0.74516 1.00000
  Se4 Se 0.01433 0.96355 0.75485 1.00000
  Se5 Se 0.25679 0.58759 0.08286 1.00000
  Se6 Se 0.75679 0.41237 0.41718 1.00000
  Se7 Se 0.74321 0.41241 0.91714 1.00000
  Se8 Se 0.24321 0.58763 0.58282 1.00000
  La1 La 0.73544 0.82330 0.06152 1.00000
  La2 La 0.23544 0.17671 0.43845 1.00000
  La3 La 0.26456 0.17670 0.93848 1.00000
  La4 La 0.76456 0.82329 0.56155 1.00000
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