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Ho3Te2Se

Alexandria ALEX

Alex-ID: agm005756535 · 空间群: C2/m (#12)

基础信息

化学式
Ho3Te2Se
Alex-ID
agm005756535
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
325.40
ų
晶胞参数 a
7.3383
Å
晶胞参数 b
7.3843
Å
晶胞参数 c
7.3468
Å
α 角
80.47
°
β 角
60.04
°
γ 角
70.64
°

组成

元素组成(原子分数)
组成信息
化学式
Ho3Te2Se
Ho
6.00 · 50.0%
Te
4.00 · 33.3%
Se
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0451
eV/atom
形成能
-1.4117
eV/atom
校正后总能量
-63.9591
eV
原始总能量
-63.9591
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0087
eV
费米能级态密度
5.2343
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_935_spg12

分解产物

HoTe Ho2TeSe

计算时间

2023-08-24 21:38:26.664736

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: agm005756535).

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 agm005756535
data_agm005756535
_cell_length_a     7.33833
_cell_length_b     7.38427
_cell_length_c     7.34682
_cell_angle_alpha  80.47012
_cell_angle_beta   60.03825
_cell_angle_gamma  70.63973
_cell_volume       325.40339
_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 0.56981 0.22460 0.35370 1.00000
  Ho2 Ho 0.71494 0.78584 0.00000 1.00000
  Ho3 Ho 0.43019 0.77540 0.64630 1.00000
  Ho4 Ho 0.07648 0.77540 0.35370 1.00000
  Ho5 Ho 0.92352 0.22460 0.64630 1.00000
  Ho6 Ho 0.28506 0.21416 1.00000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.50000 0.50000 0.00000 1.00000
  Te3 Te 0.84196 0.50000 0.31607 1.00000
  Te4 Te 0.15804 0.50000 0.68393 1.00000
  Se1 Se 0.33056 1.00000 0.33888 1.00000
  Se2 Se 0.66944 0.00000 0.66112 1.00000
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