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Sm3Y5Se8

Alexandria ALEX

Alex-ID: agm005710550 · 空间群: R-3m (#166)

基础信息

化学式
Sm3Y5Se8
Alex-ID
agm005710550
元素数
3
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
395.85
ų
晶胞参数 a
8.2247
Å
晶胞参数 b
8.2247
Å
晶胞参数 c
8.2587
Å
α 角
60.14
°
β 角
60.14
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Sm3Y5Se8
Sm
3.00 · 18.8%
Y
5.00 · 31.3%
Se
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0143
eV/atom
形成能
-1.7766
eV/atom
校正后总能量
-102.8369
eV
原始总能量
-102.8369
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
10.8739
总磁矩
0.0000
μB

其他信息

原型 ID

A3B5C8_3_spg166

分解产物

Sm2Y3Se5 SmY4Se5

计算时间

2023-06-30 16:17:42.212212

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: agm005710550).

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 agm005710550
data_agm005710550
_cell_length_a     8.22468
_cell_length_b     8.22468
_cell_length_c     8.25870
_cell_angle_alpha  60.13617
_cell_angle_beta   60.13617
_cell_angle_gamma  60.00000
_cell_volume       395.84587
_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
  Sm1 Sm 0.50000 0.00000 0.50000 1.00000
  Sm2 Sm 0.00000 0.00000 0.50000 1.00000
  Sm3 Sm 0.00000 0.50000 0.50000 1.00000
  Y1 Y 0.50000 0.00000 0.00000 1.00000
  Y2 Y 0.50000 0.50000 0.00000 1.00000
  Y3 Y 0.00000 0.00000 0.00000 1.00000
  Y4 Y 0.00000 0.50000 0.00000 1.00000
  Y5 Y 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.24997 0.24997 0.75560 1.00000
  Se2 Se 0.24997 0.74445 0.75560 1.00000
  Se3 Se 0.74445 0.24997 0.75560 1.00000
  Se4 Se 0.74717 0.74717 0.75850 1.00000
  Se5 Se 0.75003 0.75003 0.24440 1.00000
  Se6 Se 0.75003 0.25555 0.24440 1.00000
  Se7 Se 0.25555 0.75003 0.24440 1.00000
  Se8 Se 0.25283 0.25283 0.24150 1.00000
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