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Ho2O2F

Alexandria ALEX

Alex-ID: agm003404641 · 空间群: C2/m (#12)

基础信息

化学式
Ho2O2F
Alex-ID
agm003404641
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
163.46
ų
晶胞参数 a
4.4476
Å
晶胞参数 b
6.1369
Å
晶胞参数 c
7.1760
Å
α 角
65.78
°
β 角
71.95
°
γ 角
68.75
°

组成

元素组成(原子分数)
组成信息
化学式
Ho2O2F
Ho
4.00 · 40.0%
O
4.00 · 40.0%
F
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.2434
eV/atom
形成能
-3.6887
eV/atom
校正后总能量
-77.8750
eV
原始总能量
-75.0658
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0572
eV
费米能级态密度
2.4321
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2_44_spg12

分解产物

HoOF Ho Ho2O3

计算时间

2022-02-19 17:41:52.335044

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: agm003404641).

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 agm003404641
data_agm003404641
_cell_length_a     4.44756
_cell_length_b     6.13692
_cell_length_c     7.17598
_cell_angle_alpha  65.78131
_cell_angle_beta   71.94727
_cell_angle_gamma  68.75472
_cell_volume       163.46226
_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 0.17558 0.23958 0.40926 1.00000
  Ho2 Ho 0.82442 0.76042 0.59074 1.00000
  Ho3 Ho 0.45140 0.31584 0.78135 1.00000
  Ho4 Ho 0.54860 0.68416 0.21865 1.00000
  O1 O 0.64742 0.25222 0.45294 1.00000
  O2 O 0.35258 0.74778 0.54706 1.00000
  O3 O 0.01971 0.66735 0.29324 1.00000
  O4 O 0.98029 0.33265 0.70676 1.00000
  F1 F 0.38189 0.10454 0.13168 1.00000
  F2 F 0.61811 0.89546 0.86832 1.00000
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