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LaPaSe4

Alexandria ALEX

Alex-ID: agm070325035 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
LaPaSe4
Alex-ID
agm070325035
元素数
3
位点数
6
空间群
P4/mmm (#123)
晶系
tetragonal
体积
167.40
ų
晶胞参数 a
4.8830
Å
晶胞参数 b
4.8830
Å
晶胞参数 c
7.0206
Å
α 角
90.00
°
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
LaPaSe4
La
1.00 · 16.7%
Pa
1.00 · 16.7%
Se
4.00 · 66.7%

能量与稳定性

凸包上方能量
0.0204
eV/atom
形成能
-1.5815
eV/atom
校正后总能量
-37.8778
eV
原始总能量
-37.8778
eV

电子结构

间接带隙
0.1005
eV
直接带隙
0.2227
eV
费米能级态密度
0.0347
总磁矩
0.1510
μB

其他信息

原型 ID

ABC4_169_spg123

分解产物

La2PaSe5 PaSe3

计算时间

2025-04-16 17:55:06

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: agm070325035).

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 agm070325035
data_agm070325035
_cell_length_a     4.88299
_cell_length_b     4.88299
_cell_length_c     7.02062
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       167.39681
_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 0.50000 0.50000 0.00000 1.00000
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.50000 0.00000 0.26602 1.00000
  Se2 Se 0.00000 0.50000 0.26602 1.00000
  Se3 Se 0.00000 0.50000 0.73398 1.00000
  Se4 Se 0.50000 0.00000 0.73398 1.00000
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