导航

HEAS Data Platform · 材料科学计算数据库

Ho6AlTe3Se2

Alexandria ALEX

Alex-ID: agm004604263 · 空间群: C2/m (#12)

基础信息

化学式
Ho6AlTe3Se2
Alex-ID
agm004604263
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
322.25
ų
晶胞参数 a
4.1337
Å
晶胞参数 b
8.6505
Å
晶胞参数 c
9.5554
Å
α 角
104.63
°
β 角
102.49
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ho6AlTe3Se2
Ho
6.00 · 50.0%
Al
1.00 · 8.3%
Te
3.00 · 25.0%
Se
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0549
eV/atom
形成能
-1.2705
eV/atom
校正后总能量
-62.8690
eV
原始总能量
-62.8690
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
4.7980
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_28_spg12

分解产物

Ho2TeSe Ho2AlTe

计算时间

2022-06-26 06:44:53.304145

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: agm004604263).

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 agm004604263
data_agm004604263
_cell_length_a     4.13373
_cell_length_b     8.65048
_cell_length_c     9.55543
_cell_angle_alpha  104.62662
_cell_angle_beta   102.49197
_cell_angle_gamma  90.00000
_cell_volume       322.24954
_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
  Ho1 Ho 0.34129 0.90475 0.68259 1.00000
  Ho2 Ho 0.67281 0.56568 0.34561 1.00000
  Ho3 Ho 0.65871 0.09525 0.31741 1.00000
  Ho4 Ho 0.00455 0.23731 0.00911 1.00000
  Ho5 Ho 0.99545 0.76269 0.99089 1.00000
  Ho6 Ho 0.32719 0.43432 0.65439 1.00000
  Al1 Al 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.50000 0.50000 0.00000 1.00000
  Te2 Te 0.83080 0.17013 0.66159 1.00000
  Te3 Te 0.16920 0.82987 0.33841 1.00000
  Se1 Se 0.83187 0.66582 0.66374 1.00000
  Se2 Se 0.16813 0.33418 0.33626 1.00000
获取直接链接