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HoSbO4

Alexandria ALEX

Alex-ID: agm002364153 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
HoSbO4
Alex-ID
agm002364153
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
151.56
ų
晶胞参数 a
5.4698
Å
晶胞参数 b
5.0790
Å
晶胞参数 c
6.7762
Å
α 角
115.18
°
β 角
116.79
°
γ 角
82.78
°

组成

元素组成（原子分数）
组成信息
化学式
HoSbO4
Sb
2.00 · 16.7%
Ho
2.00 · 16.7%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0336
eV/atom
形成能
-2.8443
eV/atom
校正后总能量
-91.1992
eV
原始总能量
-85.5809
eV

电子结构

间接带隙
2.0545
eV
直接带隙
2.1737
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_34_spg15

分解产物

HoSbO4

计算时间

2019-02-28 08:02:50

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: agm002364153).

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 agm002364153
data_agm002364153
_cell_length_a     5.46979
_cell_length_b     5.07904
_cell_length_c     6.77622
_cell_angle_alpha  115.18450
_cell_angle_beta   116.79148
_cell_angle_gamma  82.77556
_cell_volume       151.56076
_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
  Sb1 Sb 0.59324 0.34324 0.68648 1.00000
  Sb2 Sb 0.40676 0.65676 0.31351 1.00000
  Ho1 Ho 0.14189 0.89190 0.78378 1.00000
  Ho2 Ho 0.85811 0.10810 0.21620 1.00000
  O1 O 0.55102 0.70960 0.92240 1.00000
  O2 O 0.87138 0.21281 0.92240 1.00000
  O3 O 0.29693 0.03268 0.56241 1.00000
  O4 O 0.76548 0.52977 0.56244 1.00000
  O5 O 0.23452 0.47023 0.43755 1.00000
  O6 O 0.70307 0.96732 0.43757 1.00000
  O7 O 0.12862 0.78719 0.07758 1.00000
  O8 O 0.44898 0.29040 0.07758 1.00000
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