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Sm(Gd3Se4)2

Alexandria ALEX

Alex-ID: agm083008024 · 空间群: Fm-3m (#225)

Alexandria Database API

基础信息

化学式
Sm(Gd3Se4)2
Alex-ID
agm083008024
元素数
3
位点数
15
空间群
Fm-3m (#225)
晶系
cubic
体积
396.54
ų
晶胞参数 a
8.2465
Å
晶胞参数 b
8.2465
Å
晶胞参数 c
8.2465
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Sm(Gd3Se4)2
Sm
1.00 · 6.7%
Gd
6.00 · 40.0%
Se
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0063
eV/atom
形成能
-1.8911
eV/atom
校正后总能量
-145.5008
eV
原始总能量
-145.5008
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
11.6252
总磁矩
40.8192
μB

其他信息

原型 ID

AB6C8_4_spg225

分解产物

SmGdSe2 Gd5Se6

计算时间

2025-03-02 03:12:14

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: agm083008024).

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 agm083008024
data_agm083008024
_cell_length_a     8.24645
_cell_length_b     8.24645
_cell_length_c     8.24645
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       396.53976
_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 0.50000 0.50000 1.00000
  Gd1 Gd 0.00000 0.50000 0.50000 1.00000
  Gd2 Gd 0.00000 0.50000 0.00000 1.00000
  Gd3 Gd 0.50000 0.00000 0.00000 1.00000
  Gd4 Gd 0.50000 0.00000 0.50000 1.00000
  Gd5 Gd 0.00000 0.00000 0.50000 1.00000
  Gd6 Gd 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.75400 0.75400 0.24600 1.00000
  Se2 Se 0.24600 0.24600 0.75400 1.00000
  Se3 Se 0.24600 0.75400 0.75400 1.00000
  Se4 Se 0.75400 0.24600 0.24600 1.00000
  Se5 Se 0.75400 0.24600 0.75400 1.00000
  Se6 Se 0.24600 0.75400 0.24600 1.00000
  Se7 Se 0.75000 0.75000 0.75000 1.00000
  Se8 Se 0.25000 0.25000 0.25000 1.00000
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