导航

HEAS Data Platform · 材料科学计算数据库

Sm8GaSe6

Alexandria ALEX

Alex-ID: agm006018564 · 空间群: P-3 (#147)

Alexandria Database API

基础信息

化学式
Sm8GaSe6
Alex-ID
agm006018564
元素数
3
位点数
15
空间群
P-3 (#147)
晶系
trigonal
体积
413.96
ų
晶胞参数 a
4.1675
Å
晶胞参数 b
10.7098
Å
晶胞参数 c
10.7098
Å
α 角
120.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Sm8GaSe6
Sm
8.00 · 53.3%
Ga
1.00 · 6.7%
Se
6.00 · 40.0%

能量与稳定性

凸包上方能量
0.2312
eV/atom
形成能
-1.3292
eV/atom
校正后总能量
-81.6992
eV
原始总能量
-81.6992
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
12.9272
总磁矩
0.0001
μB

其他信息

原型 ID

AB6C8_81_spg147

分解产物

Sm8GaSe7 Sm4GaSe3 Sm

计算时间

2023-08-31 03:53:05.839665

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: agm006018564).

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 agm006018564
data_agm006018564
_cell_length_a     4.16747
_cell_length_b     10.70976
_cell_length_c     10.70976
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       413.96404
_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 0.74753 0.96620 0.28400 1.00000
  Sm2 Sm 0.74753 0.71600 0.68220 1.00000
  Sm3 Sm 0.74753 0.31780 0.03380 1.00000
  Sm4 Sm 0.25247 0.03380 0.71600 1.00000
  Sm5 Sm 0.25247 0.28400 0.31780 1.00000
  Sm6 Sm 0.25247 0.68220 0.96620 1.00000
  Sm7 Sm 0.74866 0.33333 0.66667 1.00000
  Sm8 Sm 0.25134 0.66667 0.33333 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.74951 0.64790 0.13050 1.00000
  Se2 Se 0.74951 0.86950 0.51740 1.00000
  Se3 Se 0.74951 0.48260 0.35210 1.00000
  Se4 Se 0.25049 0.35210 0.86950 1.00000
  Se5 Se 0.25049 0.13050 0.48260 1.00000
  Se6 Se 0.25049 0.51740 0.64790 1.00000
获取直接链接