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HoTa2BiO8

Alexandria ALEX

Alex-ID: agm065778992 · 空间群: I-4 (#82)

基础信息

化学式
HoTa2BiO8
Alex-ID
agm065778992
元素数
4
位点数
12
空间群
I-4 (#82)
晶系
tetragonal
体积
157.68
ų
晶胞参数 a
6.7538
Å
晶胞参数 b
6.7538
Å
晶胞参数 c
6.7538
Å
α 角
133.83
°
β 角
133.83
°
γ 角
67.36
°

组成

元素组成(原子分数)
组成信息
化学式
HoTa2BiO8
Ho
1.00 · 8.3%
Ta
2.00 · 16.7%
Bi
1.00 · 8.3%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0356
eV/atom
形成能
-3.1909
eV/atom
校正后总能量
-110.1213
eV
原始总能量
-104.5030
eV

电子结构

间接带隙
3.4951
eV
直接带隙
3.6890
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_5_spg82

分解产物

TaBiO4 HoTaO4

计算时间

2024-10-28 15:10:19

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: agm065778992).

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 agm065778992
data_agm065778992
_cell_length_a     6.75379
_cell_length_b     6.75379
_cell_length_c     6.75379
_cell_angle_alpha  133.82503
_cell_angle_beta   133.82503
_cell_angle_gamma  67.36143
_cell_volume       157.67884
_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 0.75000 0.25000 0.50000 1.00000
  Ta1 Ta 0.25000 0.75000 0.50000 1.00000
  Ta2 Ta 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.50000 0.50000 0.00000 1.00000
  O1 O 0.91646 0.84397 0.43430 1.00000
  O2 O 0.40967 0.48216 0.56570 1.00000
  O3 O 0.07638 0.15775 0.41709 1.00000
  O4 O 0.74066 0.65929 0.58291 1.00000
  O5 O 0.34071 0.92362 0.08137 1.00000
  O6 O 0.84225 0.25934 0.91863 1.00000
  O7 O 0.15603 0.59033 0.07249 1.00000
  O8 O 0.51784 0.08354 0.92751 1.00000
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