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Ho2ClO2

Alexandria ALEX

Alex-ID: agm003404652 · 空间群: C2/m (#12)

基础信息

化学式
Ho2ClO2
Alex-ID
agm003404652
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
185.99
ų
晶胞参数 a
4.5289
Å
晶胞参数 b
5.9876
Å
晶胞参数 c
7.7763
Å
α 角
106.33
°
β 角
90.00
°
γ 角
112.22
°

组成

元素组成(原子分数)
组成信息
化学式
Ho2ClO2
Ho
4.00 · 40.0%
Cl
2.00 · 20.0%
O
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.2418
eV/atom
形成能
-3.2411
eV/atom
校正后总能量
-73.0653
eV
原始总能量
-70.2561
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0940
eV
费米能级态密度
2.6394
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2_1583_spg12

分解产物

Ho2O3 HoClO Ho

计算时间

2022-02-11 09:27:18.716606

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: agm003404652).

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 agm003404652
data_agm003404652
_cell_length_a     4.52894
_cell_length_b     5.98762
_cell_length_c     7.77633
_cell_angle_alpha  106.33063
_cell_angle_beta   90.00000
_cell_angle_gamma  112.22174
_cell_volume       185.99013
_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 0.16653 0.33305 0.56726 1.00000
  Ho2 Ho 0.83347 0.66695 0.43274 1.00000
  Ho3 Ho 0.48992 0.97983 0.26737 1.00000
  Ho4 Ho 0.51008 0.02017 0.73263 1.00000
  Cl1 Cl 0.33448 0.66896 0.91456 1.00000
  Cl2 Cl 0.66552 0.33104 0.08544 1.00000
  O1 O 0.64684 0.29367 0.54809 1.00000
  O2 O 0.35316 0.70633 0.45191 1.00000
  O3 O 0.99958 0.99916 0.68535 1.00000
  O4 O 0.00042 0.00084 0.31465 1.00000
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