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Ho2ErSe3

Alexandria ALEX

Alex-ID: agm035131663 · 空间群: C2/m (#12)

基础信息

化学式
Ho2ErSe3
Alex-ID
agm035131663
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
281.58
ų
晶胞参数 a
9.0669
Å
晶胞参数 b
9.0669
Å
晶胞参数 c
7.9971
Å
α 角
76.89
°
β 角
103.11
°
γ 角
153.87
°

组成

元素组成(原子分数)
组成信息
化学式
Ho2ErSe3
Ho
4.00 · 33.3%
Er
2.00 · 16.7%
Se
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0069
eV/atom
形成能
-1.7111
eV/atom
校正后总能量
-68.9169
eV
原始总能量
-68.9168
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0292
eV
费米能级态密度
6.1019
总磁矩
-0.0001
μB

其他信息

原型 ID

AB2C3_367_spg8

分解产物

HoEr4Se5 Ho4ErSe5

计算时间

2024-12-09 15:40:13

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: agm035131663).

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 agm035131663
data_agm035131663
_cell_length_a     9.06686
_cell_length_b     9.06686
_cell_length_c     7.99705
_cell_angle_alpha  76.89459
_cell_angle_beta   103.10541
_cell_angle_gamma  153.87012
_cell_volume       281.58012
_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 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.83434 0.16566 0.66695 1.00000
  Ho3 Ho 0.16566 0.83434 0.33305 1.00000
  Ho4 Ho 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.83406 0.16594 0.16754 1.00000
  Er2 Er 0.16594 0.83406 0.83246 1.00000
  Se1 Se 0.33282 0.66718 0.41528 1.00000
  Se2 Se 0.66741 0.33259 0.08232 1.00000
  Se3 Se 0.66718 0.33282 0.58472 1.00000
  Se4 Se 0.00055 0.99945 0.75039 1.00000
  Se5 Se 0.99945 0.00055 0.24961 1.00000
  Se6 Se 0.33259 0.66741 0.91768 1.00000
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