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Er6Si2Os

Alexandria ALEX

Alex-ID: agm005696191 · 空间群: Immm (#71)

基础信息

化学式
Er6Si2Os
Alex-ID
agm005696191
元素数
3
位点数
18
空间群
Immm (#71)
晶系
orthorhombic
体积
428.97
ų
晶胞参数 a
8.2317
Å
晶胞参数 b
8.2317
Å
晶胞参数 c
8.2317
Å
α 角
107.50
°
β 角
110.95
°
γ 角
109.97
°

组成

元素组成(原子分数)
组成信息
化学式
Er6Si2Os
Er
12.00 · 66.7%
Si
4.00 · 22.2%
Os
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.0498
eV/atom
形成能
-0.4909
eV/atom
校正后总能量
-107.7415
eV
原始总能量
-107.7415
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0174
eV
费米能级态密度
11.0527
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_1783_spg71

分解产物

Er5Os2 Er5Si3 Er3Os

计算时间

2023-07-09 13:46:23.458673

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: agm005696191).

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 agm005696191
data_agm005696191
_cell_length_a     8.23170
_cell_length_b     8.23170
_cell_length_c     8.23170
_cell_angle_alpha  107.50372
_cell_angle_beta   110.95477
_cell_angle_gamma  109.97448
_cell_volume       428.97387
_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 0.43589 0.26105 0.17483 1.00000
  Er2 Er 0.56411 0.73895 0.82517 1.00000
  Er3 Er 0.91378 0.73894 0.17483 1.00000
  Er4 Er 0.08622 0.26105 0.82517 1.00000
  Er5 Er 0.18691 0.73837 0.92529 1.00000
  Er6 Er 0.81309 0.26163 0.07471 1.00000
  Er7 Er 0.81309 0.73837 0.55146 1.00000
  Er8 Er 0.18691 0.26163 0.44854 1.00000
  Er9 Er 0.29225 0.96173 0.66948 1.00000
  Er10 Er 0.70775 0.03827 0.33052 1.00000
  Er11 Er 0.70775 0.37723 0.66948 1.00000
  Er12 Er 0.29225 0.62277 0.33052 1.00000
  Si1 Si 0.50000 0.37950 0.87950 1.00000
  Si2 Si 0.50000 0.62050 0.12050 1.00000
  Si3 Si 0.34416 0.00000 0.34416 1.00000
  Si4 Si 0.65584 1.00000 0.65584 1.00000
  Os1 Os 0.00000 0.50000 0.50000 1.00000
  Os2 Os 0.00000 0.00000 0.00000 1.00000
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