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Er2Se5

Alexandria ALEX

Alex-ID: agm005532166 · 空间群: Cmcm (#63)

基础信息

化学式
Er2Se5
Alex-ID
agm005532166
元素数
2
位点数
14
空间群
Cmcm (#63)
晶系
orthorhombic
体积
331.75
ų
晶胞参数 a
3.9644
Å
晶胞参数 b
3.9645
Å
晶胞参数 c
21.2012
Å
α 角
90.00
°
β 角
95.36
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Er2Se5
Er
4.00 · 28.6%
Se
10.00 · 71.4%

能量与稳定性

凸包上方能量
0.0184
eV/atom
形成能
-1.3249
eV/atom
校正后总能量
-71.7061
eV
原始总能量
-71.7061
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
3.1854
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5_28_spg63

分解产物

Er2Se3 Se

计算时间

2023-05-29 17:20:22.959571

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: agm005532166).

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 agm005532166
data_agm005532166
_cell_length_a     3.96440
_cell_length_b     3.96445
_cell_length_c     21.20116
_cell_angle_alpha  90.00000
_cell_angle_beta   95.36469
_cell_angle_gamma  90.00000
_cell_volume       331.75205
_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 0.10372 0.25000 0.20744 1.00000
  Er2 Er 0.89628 0.75000 0.79256 1.00000
  Er3 Er 0.30599 0.25000 0.61199 1.00000
  Er4 Er 0.69401 0.75000 0.38801 1.00000
  Se1 Se 0.95042 0.25000 0.90085 1.00000
  Se2 Se 0.04958 0.75000 0.09915 1.00000
  Se3 Se 0.54958 0.25000 0.09916 1.00000
  Se4 Se 0.45042 0.75000 0.90084 1.00000
  Se5 Se 0.75000 0.25000 0.50000 1.00000
  Se6 Se 0.25000 0.75000 0.50000 1.00000
  Se7 Se 0.17574 0.25000 0.35148 1.00000
  Se8 Se 0.82426 0.75000 0.64852 1.00000
  Se9 Se 0.37519 0.25000 0.75039 1.00000
  Se10 Se 0.62481 0.75000 0.24961 1.00000
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