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LaY2As3

Alexandria ALEX

Alex-ID: agm005643529 · 空间群: Immm (#71)

基础信息

化学式
LaY2As3
Alex-ID
agm005643529
元素数
3
位点数
6
空间群
Immm (#71)
晶系
orthorhombic
体积
158.50
ų
晶胞参数 a
4.2096
Å
晶胞参数 b
5.9679
Å
晶胞参数 c
7.2896
Å
α 角
114.16
°
β 角
106.78
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
LaY2As3
La
1.00 · 16.7%
Y
2.00 · 33.3%
As
3.00 · 50.0%

能量与稳定性

凸包上方能量
0.0176
eV/atom
形成能
-1.5459
eV/atom
校正后总能量
-41.0775
eV
原始总能量
-41.0775
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.2160
eV
费米能级态密度
0.6206
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_4_spg71

分解产物

YAs LaAs

计算时间

2023-08-07 04:45:58.511035

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: agm005643529).

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 agm005643529
data_agm005643529
_cell_length_a     4.20955
_cell_length_b     5.96787
_cell_length_c     7.28957
_cell_angle_alpha  114.16358
_cell_angle_beta   106.78244
_cell_angle_gamma  90.00000
_cell_volume       158.49568
_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 0.00000 0.50000 0.00000 1.00000
  Y1 Y 0.66580 0.16580 0.33160 1.00000
  Y2 Y 0.33420 0.83420 0.66840 1.00000
  As1 As 0.32652 0.32652 0.65304 1.00000
  As2 As 0.00000 0.00000 0.00000 1.00000
  As3 As 0.67348 0.67348 0.34696 1.00000
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