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HoTm5Se6

Alexandria ALEX

Alex-ID: agm003676629 · 空间群: C2/m (#12)

基础信息

化学式
HoTm5Se6
Alex-ID
agm003676629
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
275.83
ų
晶胞参数 a
6.9506
Å
晶胞参数 b
6.9638
Å
晶胞参数 c
6.9802
Å
α 角
60.08
°
β 角
80.36
°
γ 角
70.38
°

组成

元素组成(原子分数)
组成信息
化学式
HoTm5Se6
Ho
1.00 · 8.3%
Tm
5.00 · 41.7%
Se
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0121
eV/atom
形成能
-1.6661
eV/atom
校正后总能量
-67.8729
eV
原始总能量
-67.8729
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0022
eV
费米能级态密度
4.8457
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_83_spg12

分解产物

HoTmSe2 TmSe

计算时间

2022-04-10 02:51:41.678790

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: agm003676629).

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 agm003676629
data_agm003676629
_cell_length_a     6.95061
_cell_length_b     6.96383
_cell_length_c     6.98023
_cell_angle_alpha  60.07770
_cell_angle_beta   80.35840
_cell_angle_gamma  70.38134
_cell_volume       275.82770
_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 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.50000 0.16434 0.67131 1.00000
  Tm2 Tm 1.00000 0.33382 0.33236 1.00000
  Tm3 Tm 0.50000 0.50000 0.00000 1.00000
  Tm4 Tm 0.00000 0.66618 0.66764 1.00000
  Tm5 Tm 0.50000 0.83566 0.32869 1.00000
  Se1 Se 0.74816 0.08378 0.33643 1.00000
  Se2 Se 0.25184 0.57978 0.33643 1.00000
  Se3 Se 0.25015 0.25266 1.00000 1.00000
  Se4 Se 0.74985 0.74734 0.00000 1.00000
  Se5 Se 0.74816 0.42022 0.66357 1.00000
  Se6 Se 0.25184 0.91622 0.66357 1.00000
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