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Tb3ReBr3

Alexandria ALEX

Alex-ID: agm044972728 · 空间群: P2_1/m (#11)

基础信息

化学式
Tb3ReBr3
Alex-ID
agm044972728
元素数
3
位点数
14
空间群
P2_1/m (#11)
晶系
monoclinic
体积
412.69
ų
晶胞参数 a
4.0649
Å
晶胞参数 b
8.8082
Å
晶胞参数 c
12.0855
Å
α 角
72.50
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Tb3ReBr3
Tb
6.00 · 42.9%
Re
2.00 · 14.3%
Br
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.0202
eV/atom
形成能
-1.1006
eV/atom
校正后总能量
-78.1354
eV
原始总能量
-78.1354
eV

电子结构

间接带隙
0.0812
eV
直接带隙
0.2772
eV
费米能级态密度
3.9000
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_210_spg11

分解产物

Tb TbRe2 TbBr3

计算时间

2024-09-25 19:16:16.574921

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: agm044972728).

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 agm044972728
data_agm044972728
_cell_length_a     4.06488
_cell_length_b     8.80821
_cell_length_c     12.08547
_cell_angle_alpha  72.50416
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       412.69489
_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 0.75000 0.24675 0.84520 1.00000
  Tb2 Tb 0.25000 0.75325 0.15480 1.00000
  Tb3 Tb 0.75000 0.78768 0.88997 1.00000
  Tb4 Tb 0.25000 0.21232 0.11003 1.00000
  Tb5 Tb 0.75000 0.93375 0.32904 1.00000
  Tb6 Tb 0.25000 0.06625 0.67096 1.00000
  Re1 Re 0.75000 0.99982 0.07124 1.00000
  Re2 Re 0.25000 0.00018 0.92876 1.00000
  Br1 Br 0.75000 0.48981 0.13751 1.00000
  Br2 Br 0.25000 0.51019 0.86249 1.00000
  Br3 Br 0.75000 0.85099 0.62562 1.00000
  Br4 Br 0.25000 0.14901 0.37438 1.00000
  Br5 Br 0.75000 0.31519 0.59074 1.00000
  Br6 Br 0.25000 0.68481 0.40926 1.00000
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