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Eu3Y2Se7

Alexandria ALEX

Alex-ID: agm101804166 · 空间群: P1 (#1)

基础信息

化学式
Eu3Y2Se7
Alex-ID
agm101804166
元素数
3
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
340.87
ų
晶胞参数 a
7.5148
Å
晶胞参数 b
7.2424
Å
晶胞参数 c
7.5601
Å
α 角
77.62
°
β 角
73.86
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Eu3Y2Se7
Eu
3.00 · 25.0%
Y
2.00 · 16.7%
Se
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.0993
eV/atom
形成能
-1.7115
eV/atom
校正后总能量
-88.7215
eV
原始总能量
-88.7215
eV

电子结构

间接带隙
0.0768
eV
直接带隙
0.1066
eV
费米能级态密度
34.9437
总磁矩
21.0051
μB

其他信息

原型 ID

A2B3C7_753_spg1

分解产物

Eu3Se4 Y2Se3

计算时间

2025-05-17 14:01:02

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: agm101804166).

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 agm101804166
data_agm101804166
_cell_length_a     7.51481
_cell_length_b     7.24240
_cell_length_c     7.56015
_cell_angle_alpha  77.61997
_cell_angle_beta   73.86443
_cell_angle_gamma  59.99557
_cell_volume       340.87492
_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
  Eu1 Eu 0.00882 0.97114 0.97541 1.00000
  Eu2 Eu 0.17760 0.30128 0.51269 1.00000
  Eu3 Eu 0.79511 0.01196 0.51060 1.00000
  Y1 Y 0.35206 0.30018 0.96703 1.00000
  Y2 Y 0.65986 0.62198 0.07130 1.00000
  Se1 Se 0.48210 0.49573 0.46295 1.00000
  Se2 Se 0.42556 0.96332 0.78248 1.00000
  Se3 Se 0.01074 0.64024 0.79793 1.00000
  Se4 Se 0.72695 0.34241 0.76160 1.00000
  Se5 Se 0.60133 0.98380 0.22405 1.00000
  Se6 Se 0.25372 0.61468 0.21803 1.00000
  Se7 Se 0.00616 0.25326 0.21593 1.00000
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