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Er8AlBi2

Alexandria ALEX

Alex-ID: agm003533968 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Er8AlBi2
Alex-ID
agm003533968
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
320.71
ų
晶胞参数 a
5.0929
Å
晶胞参数 b
6.7502
Å
晶胞参数 c
9.9033
Å
α 角
102.46
°
β 角
104.90
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Er8AlBi2
Er
8.00 · 72.7%
Al
1.00 · 9.1%
Bi
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.1400
eV/atom
形成能
-0.2559
eV/atom
校正后总能量
-50.8253
eV
原始总能量
-50.8253
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0011
eV
费米能级态密度
11.8448
总磁矩
0.0337
μB

其他信息

原型 ID

AB2C8_277_spg12

分解产物

Er5Bi3 Er2Al Er

计算时间

2022-03-13 16:43:54.731020

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: agm003533968).

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 agm003533968
data_agm003533968
_cell_length_a     5.09293
_cell_length_b     6.75023
_cell_length_c     9.90328
_cell_angle_alpha  102.45956
_cell_angle_beta   104.90004
_cell_angle_gamma  90.00000
_cell_volume       320.70708
_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 0.41063 0.52047 0.82126 1.00000
  Er2 Er 0.65429 0.02814 0.30857 1.00000
  Er3 Er 0.78619 0.65750 0.57238 1.00000
  Er4 Er 0.98677 0.23342 0.97355 1.00000
  Er5 Er 0.21381 0.34250 0.42762 1.00000
  Er6 Er 0.34571 0.97186 0.69143 1.00000
  Er7 Er 0.58937 0.47953 0.17874 1.00000
  Er8 Er 0.01323 0.76658 0.02646 1.00000
  Al1 Al 0.50000 0.00000 0.00000 1.00000
  Bi1 Bi 0.82163 0.21939 0.64327 1.00000
  Bi2 Bi 0.17837 0.78061 0.35673 1.00000
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