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Er5ZnBi2

Alexandria ALEX

Alex-ID: agm044563840 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式
Er5ZnBi2
Alex-ID
agm044563840
元素数
3
位点数
32
空间群
Pnma (#62)
晶系
orthorhombic
体积
888.27
ų
晶胞参数 a
8.0034
Å
晶胞参数 b
9.2416
Å
晶胞参数 c
12.0095
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Er5ZnBi2
Er
20.00 · 62.5%
Zn
4.00 · 12.5%
Bi
8.00 · 25.0%

能量与稳定性

凸包上方能量
0.0115
eV/atom
形成能
-0.5156
eV/atom
校正后总能量
-143.9180
eV
原始总能量
-143.9180
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0024
eV
费米能级态密度
36.7246
总磁矩
0.0136
μB

其他信息

原型 ID

AB2C5_36_spg62

分解产物

Er5Zn2Bi Er5Bi3

计算时间

2024-12-12 12:18:27

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: agm044563840).

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 agm044563840
data_agm044563840
_cell_length_a     8.00340
_cell_length_b     9.24161
_cell_length_c     12.00949
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00151
_cell_angle_gamma  90.00000
_cell_volume       888.27413
_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 0.03871 0.25000 0.50187 1.00000
  Er2 Er 0.96129 0.75000 0.49813 1.00000
  Er3 Er 0.53864 0.75000 0.99807 1.00000
  Er4 Er 0.46136 0.25000 0.00193 1.00000
  Er5 Er 0.31894 0.94624 0.43754 1.00000
  Er6 Er 0.68106 0.05376 0.56246 1.00000
  Er7 Er 0.81894 0.05370 0.06244 1.00000
  Er8 Er 0.68106 0.44624 0.56246 1.00000
  Er9 Er 0.18106 0.94630 0.93756 1.00000
  Er10 Er 0.31894 0.55376 0.43754 1.00000
  Er11 Er 0.18106 0.55370 0.93756 1.00000
  Er12 Er 0.81894 0.44630 0.06244 1.00000
  Er13 Er 0.16962 0.25000 0.21398 1.00000
  Er14 Er 0.83038 0.75000 0.78602 1.00000
  Er15 Er 0.66954 0.75000 0.28603 1.00000
  Er16 Er 0.33046 0.25000 0.71397 1.00000
  Er17 Er 0.64246 0.25000 0.29533 1.00000
  Er18 Er 0.35754 0.75000 0.70467 1.00000
  Er19 Er 0.14234 0.75000 0.20467 1.00000
  Er20 Er 0.85766 0.25000 0.79533 1.00000
  Zn1 Zn 0.40632 0.25000 0.47544 1.00000
  Zn2 Zn 0.59368 0.75000 0.52456 1.00000
  Zn3 Zn 0.90628 0.75000 0.02453 1.00000
  Zn4 Zn 0.09372 0.25000 0.97547 1.00000
  Bi1 Bi 0.43557 0.50866 0.17518 1.00000
  Bi2 Bi 0.56443 0.49134 0.82482 1.00000
  Bi3 Bi 0.93552 0.49137 0.32483 1.00000
  Bi4 Bi 0.56443 0.00866 0.82482 1.00000
  Bi5 Bi 0.06448 0.50863 0.67517 1.00000
  Bi6 Bi 0.43557 0.99134 0.17518 1.00000
  Bi7 Bi 0.06448 0.99137 0.67517 1.00000
  Bi8 Bi 0.93552 0.00863 0.32483 1.00000
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