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TbPr3(BO3)4

Alexandria ALEX

Alex-ID: agm090051667 · 空间群: P1 (#1)

基础信息

化学式
TbPr3(BO3)4
Alex-ID
agm090051667
元素数
4
位点数
20
空间群
P1 (#1)
晶系
triclinic
体积
252.79
ų
晶胞参数 a
6.3845
Å
晶胞参数 b
6.5692
Å
晶胞参数 c
6.6074
Å
α 角
93.42
°
β 角
105.81
°
γ 角
106.52
°

组成

元素组成(原子分数)
组成信息
化学式
TbPr3(BO3)4
Tb
1.00 · 5.0%
Pr
3.00 · 15.0%
B
4.00 · 20.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0076
eV/atom
形成能
-3.4686
eV/atom
校正后总能量
-174.5642
eV
原始总能量
-166.1368
eV

电子结构

间接带隙
5.0896
eV
直接带隙
5.1859
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D12_0_spg155

分解产物

TbBO3 PrBO3

计算时间

2025-03-14 10:49:06

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: agm090051667).

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 agm090051667
data_agm090051667
_cell_length_a     6.38449
_cell_length_b     6.56918
_cell_length_c     6.60735
_cell_angle_alpha  93.41840
_cell_angle_beta   105.80929
_cell_angle_gamma  106.51791
_cell_volume       252.79341
_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 0.12951 0.01258 0.10004 1.00000
  Pr1 Pr 0.01899 0.63744 0.54831 1.00000
  Pr2 Pr 0.53028 0.55916 0.99621 1.00000
  Pr3 Pr 0.62313 0.08842 0.65185 1.00000
  B1 B 0.58753 0.06481 0.09951 1.00000
  B2 B 0.05726 0.09707 0.58863 1.00000
  B3 B 0.09603 0.54956 0.06291 1.00000
  B4 B 0.56033 0.58620 0.54959 1.00000
  O1 O 0.14964 0.36234 0.07887 1.00000
  O2 O 0.51554 0.04896 0.27715 1.00000
  O3 O 0.99564 0.27858 0.56947 1.00000
  O4 O 0.42739 0.69120 0.61981 1.00000
  O5 O 0.66778 0.46989 0.69114 1.00000
  O6 O 0.62027 0.61212 0.36770 1.00000
  O7 O 0.96398 0.95992 0.72085 1.00000
  O8 O 0.20133 0.69587 0.94566 1.00000
  O9 O 0.73366 0.96482 0.04565 1.00000
  O10 O 0.47936 0.17376 0.94850 1.00000
  O11 O 0.18370 0.02582 0.47598 1.00000
  O12 O 0.95864 0.62146 0.16219 1.00000
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