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LaPa3Se4

Alexandria ALEX

Alex-ID: agm006041248 · 空间群: Cmmm (#65)

基础信息

化学式
LaPa3Se4
Alex-ID
agm006041248
元素数
3
位点数
8
空间群
Cmmm (#65)
晶系
orthorhombic
体积
198.44
ų
晶胞参数 a
3.9784
Å
晶胞参数 b
7.2345
Å
晶胞参数 c
7.2346
Å
α 角
72.37
°
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
LaPa3Se4
Pa
3.00 · 37.5%
Se
4.00 · 50.0%
La
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.0335
eV/atom
形成能
-1.3623
eV/atom
校正后总能量
-58.2843
eV
原始总能量
-58.2843
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0016
eV
费米能级态密度
13.5429
总磁矩
1.5172
μB

其他信息

原型 ID

AB3C4_12_spg65

分解产物

PaSe LaSe

计算时间

2023-10-20 03:16:24

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: agm006041248).

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 agm006041248
data_agm006041248
_cell_length_a     3.97838
_cell_length_b     7.23446
_cell_length_c     7.23459
_cell_angle_alpha  72.36941
_cell_angle_beta   89.99969
_cell_angle_gamma  89.99968
_cell_volume       198.44158
_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
  Pa1 Pa 0.49996 0.00013 0.49996 1.00000
  Pa2 Pa 0.99995 0.00011 0.99998 1.00000
  Pa3 Pa 0.99995 0.50010 0.49998 1.00000
  Se1 Se 0.99996 0.75739 0.74265 1.00000
  Se2 Se 0.49995 0.75356 0.25352 1.00000
  Se3 Se 0.99996 0.24287 0.25726 1.00000
  Se4 Se 0.49995 0.24665 0.74645 1.00000
  La1 La 0.49996 0.50013 0.99996 1.00000
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