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La2YBi3

Alexandria ALEX

Alex-ID: agm005644342 · 空间群: I4/mmm (#139)

基础信息

化学式
La2YBi3
Alex-ID
agm005644342
元素数
3
位点数
6
空间群
I4/mmm (#139)
晶系
tetragonal
体积
211.51
ų
晶胞参数 a
4.6427
Å
晶胞参数 b
4.6427
Å
晶胞参数 c
10.3473
Å
α 角
102.96
°
β 角
102.96
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
La2YBi3
La
2.00 · 33.3%
Y
1.00 · 16.7%
Bi
3.00 · 50.0%

能量与稳定性

凸包上方能量
0.0161
eV/atom
形成能
-0.9875
eV/atom
校正后总能量
-33.8860
eV
原始总能量
-33.8860
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0007
eV
费米能级态密度
0.8505
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_103_spg139

分解产物

YBi LaBi

计算时间

2023-08-25 09:24:47.622701

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: agm005644342).

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 agm005644342
data_agm005644342
_cell_length_a     4.64269
_cell_length_b     4.64270
_cell_length_c     10.34726
_cell_angle_alpha  102.96458
_cell_angle_beta   102.96412
_cell_angle_gamma  89.99933
_cell_volume       211.50871
_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 0.10076 0.10199 0.20688 1.00000
  La2 La 0.76784 0.76908 0.54104 1.00000
  Y1 Y 0.43406 0.43596 0.87396 1.00000
  Bi1 Bi 0.93407 0.93598 0.87396 1.00000
  Bi2 Bi 0.27098 0.27224 0.54731 1.00000
  Bi3 Bi 0.59764 0.59888 0.20061 1.00000
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