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La8As3Se4N

Alexandria ALEX

Alex-ID: agm004722158 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
La8As3Se4N
Alex-ID
agm004722158
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
443.86
ų
晶胞参数 a
8.5236
Å
晶胞参数 b
8.6012
Å
晶胞参数 c
8.5234
Å
α 角
119.70
°
β 角
120.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
La8As3Se4N
La
8.00 · 50.0%
As
3.00 · 18.8%
Se
4.00 · 25.0%
N
1.00 · 6.3%

能量与稳定性

凸包上方能量
0.0563
eV/atom
形成能
-1.7644
eV/atom
校正后总能量
-103.5133
eV
原始总能量
-103.5133
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
6.3673
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D8_20_spg12

分解产物

LaN La2AsSe La3AsSe2

计算时间

2023-02-05 00:11:53.623580

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: agm004722158).

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 agm004722158
data_agm004722158
_cell_length_a     8.52362
_cell_length_b     8.60125
_cell_length_c     8.52341
_cell_angle_alpha  119.69760
_cell_angle_beta   120.00089
_cell_angle_gamma  89.99997
_cell_volume       443.86235
_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 0.23055 0.72574 0.99513 1.00000
  La2 La 0.23079 0.72597 0.46159 1.00000
  La3 La 0.25232 0.25685 0.50464 1.00000
  La4 La 0.76458 0.72574 0.99513 1.00000
  La5 La 0.23542 0.27426 0.00487 1.00000
  La6 La 0.74768 0.74315 0.49536 1.00000
  La7 La 0.76921 0.27403 0.53841 1.00000
  La8 La 0.76945 0.27426 0.00487 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.50000 0.50000 0.50000 1.00000
  As3 As 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.50000 0.00000 0.00000 1.00000
  Se2 Se 0.50000 0.00000 0.50000 1.00000
  Se3 Se 0.00000 0.00000 0.00000 1.00000
  Se4 Se 0.00000 0.00000 0.50000 1.00000
  N1 N 0.00000 0.50000 0.00000 1.00000
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