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Er3BiAs2

Alexandria ALEX

Alex-ID: agm005759249 · 空间群: Cmcm (#63)

基础信息

化学式
Er3BiAs2
Alex-ID
agm005759249
元素数
3
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
311.84
ų
晶胞参数 a
5.0987
Å
晶胞参数 b
6.6543
Å
晶胞参数 c
9.9504
Å
α 角
90.00
°
β 角
90.00
°
γ 角
112.53
°

组成

元素组成(原子分数)
组成信息
化学式
Er3BiAs2
Er
6.00 · 50.0%
Bi
2.00 · 16.7%
As
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.4211
eV/atom
形成能
-0.8626
eV/atom
校正后总能量
-64.0888
eV
原始总能量
-64.0888
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0026
eV
费米能级态密度
4.7520
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_924_spg65

分解产物

ErBi ErAs

计算时间

2023-08-07 04:44:29.195871

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: agm005759249).

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 agm005759249
data_agm005759249
_cell_length_a     5.09870
_cell_length_b     6.65425
_cell_length_c     9.95041
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  112.52684
_cell_volume       311.83958
_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
  Er1 Er 0.62827 0.25654 0.04362 1.00000
  Er2 Er 0.10103 0.20206 0.75000 1.00000
  Er3 Er 0.62827 0.25654 0.45638 1.00000
  Er4 Er 0.89897 0.79794 0.25000 1.00000
  Er5 Er 0.37173 0.74346 0.95638 1.00000
  Er6 Er 0.37173 0.74346 0.54362 1.00000
  Bi1 Bi 0.21391 0.42783 0.25000 1.00000
  Bi2 Bi 0.78609 0.57217 0.75000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.00000 0.00000 0.50000 1.00000
  As3 As 0.46981 0.93961 0.25000 1.00000
  As4 As 0.53019 0.06039 0.75000 1.00000
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