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Ba2HoU3O12

Alexandria ALEX

Alex-ID: agm004494635 · 空间群: R-3m (#166)

基础信息

化学式
Ba2HoU3O12
Alex-ID
agm004494635
元素数
4
位点数
18
空间群
R-3m (#166)
晶系
trigonal
体积
363.24
ų
晶胞参数 a
7.8878
Å
晶胞参数 b
7.8878
Å
晶胞参数 c
7.8878
Å
α 角
62.09
°
β 角
62.09
°
γ 角
62.09
°

组成

元素组成(原子分数)
组成信息
化学式
Ba2HoU3O12
Ba
2.00 · 11.1%
Ho
1.00 · 5.6%
U
3.00 · 16.7%
O
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.1347
eV/atom
形成能
-3.6266
eV/atom
校正后总能量
-167.0665
eV
原始总能量
-158.6390
eV

电子结构

间接带隙
0.0396
eV
直接带隙
0.0422
eV
费米能级态密度
8.7215
总磁矩
1.0061
μB

其他信息

原型 ID

AB2C3D12_119_spg166

分解产物

HoUO4 BaUO4

计算时间

2022-06-20 16:00:44.270894

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: agm004494635).

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 agm004494635
data_agm004494635
_cell_length_a     7.88779
_cell_length_b     7.88779
_cell_length_c     7.88779
_cell_angle_alpha  62.09206
_cell_angle_beta   62.09206
_cell_angle_gamma  62.09206
_cell_volume       363.24483
_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
  Ba1 Ba 0.68782 0.68782 0.68782 1.00000
  Ba2 Ba 0.31218 0.31218 0.31218 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  U1 U 0.50000 0.00000 0.00000 1.00000
  U2 U 0.00000 0.50000 0.00000 1.00000
  U3 U 0.00000 0.00000 0.50000 1.00000
  O1 O 0.31345 0.31345 0.95947 1.00000
  O2 O 0.92621 0.92621 0.33626 1.00000
  O3 O 0.33626 0.92621 0.92621 1.00000
  O4 O 0.95947 0.31345 0.31345 1.00000
  O5 O 0.92621 0.33626 0.92621 1.00000
  O6 O 0.31345 0.95947 0.31345 1.00000
  O7 O 0.68655 0.68655 0.04053 1.00000
  O8 O 0.07379 0.07379 0.66374 1.00000
  O9 O 0.66374 0.07379 0.07379 1.00000
  O10 O 0.04053 0.68655 0.68655 1.00000
  O11 O 0.07379 0.66374 0.07379 1.00000
  O12 O 0.68655 0.04053 0.68655 1.00000
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