TbPrUAsO7

Alexandria ALEX

Alex-ID: agm011306457 · 空间群: Ima2 (#46)

Alexandria Database API

基础信息

化学式

TbPrUAsO7

Alex-ID

agm011306457

元素数

位点数

空间群

Ima2 (#46)

晶系

orthorhombic

体积

334.36

Å³

晶胞参数 a

7.8263

晶胞参数 b

7.8263

晶胞参数 c

7.8263

α 角

121.11

β 角

120.64

γ 角

88.49

组成

元素组成（原子分数）

组成信息

化学式

TbPrUAsO7

2.00 · 9.1%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.1237

eV/atom

形成能

-3.3087

eV/atom

校正后总能量

-192.9139

原始总能量

-183.0819

电子结构

间接带隙

0.4958

直接带隙

0.5019

费米能级态密度

0.5084

总磁矩

2.0000

μB

其他信息

原型 ID

ABCDE7_8_spg74

分解产物

Tb2UO6 Pr3U2O10 Tb3U2O10 Pr2As4O9 As

计算时间

2024-07-12 20:01:52.512348

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: agm011306457).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm011306457
data_agm011306457
_cell_length_a     7.82633
_cell_length_b     7.82633
_cell_length_c     7.82633
_cell_angle_alpha  121.10836
_cell_angle_beta   120.63946
_cell_angle_gamma  88.49338
_cell_volume       334.35902
_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
  Tb1 Tb 0.00000 0.52640 0.52640 1.00000
  Tb2 Tb 0.50000 0.52640 0.02640 1.00000
  Pr1 Pr 0.49607 0.99291 0.99684 1.00000
  Pr2 Pr 0.50393 0.50077 0.49684 1.00000
  U1 U 0.50000 0.98865 0.48865 1.00000
  U2 U 0.00000 0.98865 0.98865 1.00000
  As1 As 0.95785 0.50077 0.04293 1.00000
  As2 As 0.04215 0.08508 0.54293 1.00000
  O1 O 0.37495 0.61395 0.73900 1.00000
  O2 O 0.62505 0.36406 0.23900 1.00000
  O3 O 0.87159 0.60857 0.23697 1.00000
  O4 O 0.33981 0.10739 0.26758 1.00000
  O5 O 0.93330 0.07513 0.25830 1.00000
  O6 O 0.38270 0.65936 0.27476 1.00000
  O7 O 0.31684 0.07513 0.64184 1.00000
  O8 O 0.88460 0.65936 0.77666 1.00000
  O9 O 0.12841 0.36538 0.73697 1.00000
  O10 O 0.66019 0.92777 0.76758 1.00000
  O11 O 0.11540 0.89206 0.77476 1.00000
  O12 O 0.68316 0.32500 0.75830 1.00000
  O13 O 0.61730 0.89206 0.27666 1.00000
  O14 O 0.06670 0.32500 0.14184 1.00000

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