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K2Ho(SbO3)2

Alexandria ALEX

Alex-ID: agm004577333 · 空间群: C2/m (#12)

基础信息

化学式
K2Ho(SbO3)2
Alex-ID
agm004577333
元素数
4
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
206.32
ų
晶胞参数 a
6.2747
Å
晶胞参数 b
5.8868
Å
晶胞参数 c
7.2888
Å
α 角
111.03
°
β 角
90.00
°
γ 角
122.20
°

组成

元素组成(原子分数)
组成信息
化学式
K2Ho(SbO3)2
K
2.00 · 18.2%
Ho
1.00 · 9.1%
Sb
2.00 · 18.2%
O
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.1833
eV/atom
形成能
-2.2424
eV/atom
校正后总能量
-69.4430
eV
原始总能量
-65.2293
eV

电子结构

间接带隙
0.0665
eV
直接带隙
0.4563
eV
费米能级态密度
1.7565
总磁矩
1.0096
μB

其他信息

原型 ID

AB2C2D6_379_spg12

分解产物

Ho3SbO7 KSbO3 K3Ho(SbO3)2 Ho3Sb5O12

计算时间

2022-06-24 15:31:50.018538

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: agm004577333).

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 agm004577333
data_agm004577333
_cell_length_a     6.27467
_cell_length_b     5.88683
_cell_length_c     7.28876
_cell_angle_alpha  111.02624
_cell_angle_beta   90.00000
_cell_angle_gamma  122.20443
_cell_volume       206.31651
_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
  K1 K 0.69861 0.39722 0.14227 1.00000
  K2 K 0.30139 0.60278 0.85773 1.00000
  Ho1 Ho 0.50000 0.00000 0.50000 1.00000
  Sb1 Sb 0.92876 0.85752 0.76117 1.00000
  Sb2 Sb 0.07124 0.14248 0.23883 1.00000
  O1 O 0.73665 0.47329 0.53349 1.00000
  O2 O 0.20136 0.91234 0.25554 1.00000
  O3 O 0.28902 0.08766 0.74446 1.00000
  O4 O 0.79864 0.08766 0.74446 1.00000
  O5 O 0.71098 0.91234 0.25554 1.00000
  O6 O 0.26335 0.52671 0.46651 1.00000
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