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La2As

Alexandria ALEX

Alex-ID: agm005481798 · 空间群: C2/m (#12)

基础信息

化学式
La2As
Alex-ID
agm005481798
元素数
2
位点数
6
空间群
C2/m (#12)
晶系
monoclinic
体积
173.83
ų
晶胞参数 a
6.1330
Å
晶胞参数 b
6.1330
Å
晶胞参数 c
7.9867
Å
α 角
70.87
°
β 角
70.87
°
γ 角
38.09
°

组成

元素组成(原子分数)
组成信息
化学式
La2As
La
4.00 · 66.7%
As
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.2506
eV/atom
形成能
-0.7992
eV/atom
校正后总能量
-33.8038
eV
原始总能量
-33.8038
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0393
eV
费米能级态密度
6.3020
总磁矩
0.0000
μB

其他信息

原型 ID

AB2_4_spg12

分解产物

LaAs La

计算时间

2023-03-18 06:09:10.817000

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: agm005481798).

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 agm005481798
data_agm005481798
_cell_length_a     6.13296
_cell_length_b     6.13296
_cell_length_c     7.98667
_cell_angle_alpha  70.87199
_cell_angle_beta   70.87199
_cell_angle_gamma  38.08938
_cell_volume       173.82514
_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 0.13443 0.13443 0.94320 1.00000
  La2 La 0.85516 0.85516 0.57834 1.00000
  La3 La 0.14484 0.14484 0.42166 1.00000
  La4 La 0.86557 0.86557 0.05680 1.00000
  As1 As 0.48290 0.48290 0.26258 1.00000
  As2 As 0.51710 0.51710 0.73742 1.00000
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