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Ce4Sm3HoSe8

Alexandria ALEX

Alex-ID: agm045464591 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Ce4Sm3HoSe8
Alex-ID
agm045464591
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
411.59
ų
晶胞参数 a
8.3732
Å
晶胞参数 b
8.3732
Å
晶胞参数 c
8.3732
Å
α 角
59.63
°
β 角
59.63
°
γ 角
59.63
°

组成

元素组成（原子分数）
组成信息
化学式
Ce4Sm3HoSe8
Ce
4.00 · 25.0%
Sm
3.00 · 18.8%
Ho
1.00 · 6.3%
Se
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0038
eV/atom
形成能
-1.8106
eV/atom
校正后总能量
-99.3793
eV
原始总能量
-99.3793
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0007
eV
费米能级态密度
26.0328
总磁矩
3.9138
μB

其他信息

原型 ID

AB3C4D8_89_spg5

分解产物

Ce2SmSe3 Ce2Sm3Se5 Ce2Ho3Se5

计算时间

2024-12-04 11:59:20

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: agm045464591).

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 agm045464591
data_agm045464591
_cell_length_a     8.37321
_cell_length_b     8.37321
_cell_length_c     8.37321
_cell_angle_alpha  59.62726
_cell_angle_beta   59.62726
_cell_angle_gamma  59.62726
_cell_volume       411.59179
_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
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.00000 0.50000 0.00000 1.00000
  Ce3 Ce 0.50000 0.00000 0.00000 1.00000
  Ce4 Ce 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.00000 0.50000 0.50000 1.00000
  Sm2 Sm 0.50000 0.50000 0.00000 1.00000
  Sm3 Sm 0.50000 0.00000 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.24516 0.24516 0.75294 1.00000
  Se2 Se 0.75294 0.24516 0.24516 1.00000
  Se3 Se 0.25096 0.25096 0.25096 1.00000
  Se4 Se 0.24516 0.75294 0.24516 1.00000
  Se5 Se 0.75484 0.24706 0.75484 1.00000
  Se6 Se 0.74904 0.74904 0.74904 1.00000
  Se7 Se 0.24706 0.75484 0.75484 1.00000
  Se8 Se 0.75484 0.75484 0.24706 1.00000
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