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NaHoSe2

Alexandria ALEX

Alex-ID: agm034129177 · 空间群: Fd-3m (#227)

基础信息

化学式
NaHoSe2
Alex-ID
agm034129177
元素数
3
位点数
16
空间群
Fd-3m (#227)
晶系
cubic
体积
410.29
ų
晶胞参数 a
8.3407
Å
晶胞参数 b
8.3407
Å
晶胞参数 c
8.3407
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
NaHoSe2
Na
4.00 · 25.0%
Ho
4.00 · 25.0%
Se
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0036
eV/atom
形成能
-1.6988
eV/atom
校正后总能量
-78.6954
eV
原始总能量
-78.6954
eV

电子结构

间接带隙
1.7881
eV
直接带隙
1.7881
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_10435_spg141

分解产物

NaHoSe2

计算时间

2024-11-15 09:27:47.470014

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: agm034129177).

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 agm034129177
data_agm034129177
_cell_length_a     8.34068
_cell_length_b     8.34068
_cell_length_c     8.34068
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       410.28885
_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
  Na1 Na 0.62500 0.62500 0.62500 1.00000
  Na2 Na 0.62500 0.12500 0.62500 1.00000
  Na3 Na 0.12500 0.62500 0.62500 1.00000
  Na4 Na 0.62500 0.62500 0.12500 1.00000
  Ho1 Ho 0.12500 0.12500 0.12500 1.00000
  Ho2 Ho 0.12500 0.62500 0.12500 1.00000
  Ho3 Ho 0.62500 0.12500 0.12500 1.00000
  Ho4 Ho 0.12500 0.12500 0.62500 1.00000
  Se1 Se 0.89413 0.36862 0.36862 1.00000
  Se2 Se 0.36862 0.36862 0.89413 1.00000
  Se3 Se 0.88138 0.88138 0.35587 1.00000
  Se4 Se 0.35587 0.88138 0.88138 1.00000
  Se5 Se 0.36862 0.89413 0.36862 1.00000
  Se6 Se 0.36862 0.36862 0.36862 1.00000
  Se7 Se 0.88138 0.88138 0.88138 1.00000
  Se8 Se 0.88138 0.35587 0.88138 1.00000
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