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TbU(CuO4)2

Alexandria ALEX

Alex-ID: agm004887640 · 空间群: I-4m2 (#119)

Alexandria Database API

基础信息

化学式
TbU(CuO4)2
Alex-ID
agm004887640
元素数
4
位点数
12
空间群
I-4m2 (#119)
晶系
tetragonal
体积
159.28
ų
晶胞参数 a
5.9159
Å
晶胞参数 b
5.9159
Å
晶胞参数 c
5.9159
Å
α 角
108.65
°
β 角
108.65
°
γ 角
111.13
°

组成

元素组成（原子分数）
组成信息
化学式
TbU(CuO4)2
Tb
1.00 · 8.3%
U
1.00 · 8.3%
Cu
2.00 · 16.7%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.2595
eV/atom
形成能
-2.1927
eV/atom
校正后总能量
-90.2189
eV
原始总能量
-84.6005
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
8.4717
总磁矩
2.8123
μB

其他信息

原型 ID

ABC2D8_291_spg119

分解产物

Tb(CuO2)2 Tb2UO6 CuO5 UO3

计算时间

2023-01-06 07:04:32.655517

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: agm004887640).

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 agm004887640
data_agm004887640
_cell_length_a     5.91589
_cell_length_b     5.91589
_cell_length_c     5.91589
_cell_angle_alpha  108.64848
_cell_angle_beta   108.64848
_cell_angle_gamma  111.12955
_cell_volume       159.28143
_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 0.25000 0.75000 0.50000 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.75000 0.25000 0.50000 1.00000
  Cu2 Cu 0.50000 0.50000 0.00000 1.00000
  O1 O 0.35600 0.05248 0.30352 1.00000
  O2 O 0.29381 0.46675 0.17294 1.00000
  O3 O 0.29381 0.12087 0.82706 1.00000
  O4 O 0.74896 0.05248 0.69648 1.00000
  O5 O 0.87913 0.70619 0.17294 1.00000
  O6 O 0.94752 0.25104 0.30352 1.00000
  O7 O 0.94752 0.64400 0.69648 1.00000
  O8 O 0.53325 0.70619 0.82706 1.00000
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