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LaPaSe3

Alexandria ALEX

Alex-ID: agm003705656 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
LaPaSe3
Alex-ID
agm003705656
元素数
3
位点数
10
空间群
Cmmm (#65)
晶系
orthorhombic
体积
269.48
ų
晶胞参数 a
5.6384
Å
晶胞参数 b
5.9141
Å
晶胞参数 c
10.4028
Å
α 角
124.64
°
β 角
105.72
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
LaPaSe3
La
2.00 · 20.0%
Pa
2.00 · 20.0%
Se
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.2577
eV/atom
形成能
-1.4428
eV/atom
校正后总能量
-64.2239
eV
原始总能量
-64.2239
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0031
eV
费米能级态密度
10.5589
总磁矩
1.3511
μB

其他信息

原型 ID

ABC3_3812_spg12

分解产物

La2PaSe5 Pa5Se6 La2Se3

计算时间

2022-04-17 21:36:16.351045

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: agm003705656).

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 agm003705656
data_agm003705656
_cell_length_a     5.63844
_cell_length_b     5.91406
_cell_length_c     10.40281
_cell_angle_alpha  124.63733
_cell_angle_beta   105.72412
_cell_angle_gamma  90.00000
_cell_volume       269.48473
_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 0.62551 0.25129 0.25102 1.00000
  La2 La 0.37449 0.74871 0.74898 1.00000
  Pa1 Pa 0.84536 0.19063 0.69072 1.00000
  Pa2 Pa 0.15464 0.80937 0.30928 1.00000
  Se1 Se 0.99997 0.75281 0.99994 1.00000
  Se2 Se 0.00003 0.24719 0.00006 1.00000
  Se3 Se 0.34276 0.18529 0.68552 1.00000
  Se4 Se 0.65724 0.81471 0.31448 1.00000
  Se5 Se 0.19078 0.38159 0.38157 1.00000
  Se6 Se 0.80922 0.61841 0.61843 1.00000
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