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Tb5Pr6In

Alexandria ALEX

Alex-ID: agm006116076 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Tb5Pr6In
Alex-ID
agm006116076
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
396.62
ų
晶胞参数 a
5.0807
Å
晶胞参数 b
9.5751
Å
晶胞参数 c
9.5751
Å
α 角
107.63
°
β 角
105.38
°
γ 角
105.38
°

组成

元素组成（原子分数）
组成信息
化学式
Tb5Pr6In
Pr
6.00 · 50.0%
Tb
5.00 · 41.7%
In
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0386
eV/atom
形成能
-0.0522
eV/atom
校正后总能量
-55.2610
eV
原始总能量
-55.2610
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0192
eV
费米能级态密度
15.6533
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_50_spg71

分解产物

Pr3In Tb5Pr3

计算时间

2023-08-29 04:00:14.495976

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: agm006116076).

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 agm006116076
data_agm006116076
_cell_length_a     5.08067
_cell_length_b     9.57506
_cell_length_c     9.57506
_cell_angle_alpha  107.63122
_cell_angle_beta   105.37873
_cell_angle_gamma  105.37873
_cell_volume       396.61690
_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
  Pr1 Pr 0.24494 0.08008 0.40960 1.00000
  Pr2 Pr 0.75506 0.59040 0.91992 1.00000
  Pr3 Pr 0.74411 0.24421 0.24421 1.00000
  Pr4 Pr 0.25589 0.75579 0.75579 1.00000
  Pr5 Pr 0.24494 0.40960 0.08008 1.00000
  Pr6 Pr 0.75506 0.91992 0.59040 1.00000
  Tb1 Tb 0.50000 0.16753 0.83247 1.00000
  Tb2 Tb 1.00000 0.33565 0.66436 1.00000
  Tb3 Tb 0.50000 0.50000 0.50000 1.00000
  Tb4 Tb 0.00000 0.66435 0.33564 1.00000
  Tb5 Tb 0.50000 0.83247 0.16753 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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