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Er5GaSi6

Alexandria ALEX

Alex-ID: agm006136901 · 空间群: C2/m (#12)

基础信息

化学式
Er5GaSi6
Alex-ID
agm006136901
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
258.31
ų
晶胞参数 a
5.5289
Å
晶胞参数 b
6.9027
Å
晶胞参数 c
8.0785
Å
α 角
107.75
°
β 角
100.91
°
γ 角
110.96
°

组成

元素组成(原子分数)
组成信息
化学式
Er5GaSi6
Si
6.00 · 50.0%
Ga
1.00 · 8.3%
Er
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.1351
eV/atom
形成能
-0.5829
eV/atom
校正后总能量
-65.3768
eV
原始总能量
-65.3768
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0323
eV
费米能级态密度
4.5413
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_59_spg12

分解产物

Er3Si5 ErGa3 ErSi

计算时间

2023-09-07 18:38:02.697986

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: agm006136901).

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 agm006136901
data_agm006136901
_cell_length_a     5.52886
_cell_length_b     6.90265
_cell_length_c     8.07854
_cell_angle_alpha  107.74557
_cell_angle_beta   100.91438
_cell_angle_gamma  110.96409
_cell_volume       258.30750
_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
  Si1 Si 0.13029 0.51252 0.39201 1.00000
  Si2 Si 0.26172 0.87949 0.39201 1.00000
  Si3 Si 0.42322 0.31570 1.00000 1.00000
  Si4 Si 0.57678 0.68430 0.00000 1.00000
  Si5 Si 0.73828 0.12051 0.60799 1.00000
  Si6 Si 0.86971 0.48748 0.60799 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.38575 0.88575 0.77149 1.00000
  Er2 Er 0.68653 0.68653 0.37306 1.00000
  Er3 Er 0.00000 0.50000 0.00000 1.00000
  Er4 Er 0.31347 0.31347 0.62694 1.00000
  Er5 Er 0.61425 0.11425 0.22851 1.00000
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