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Tb5Pr4Tl

Alexandria ALEX

Alex-ID: agm003648564 · 空间群: I4mm (#107)

基础信息

化学式
Tb5Pr4Tl
Alex-ID
agm003648564
元素数
3
位点数
10
空间群
I4mm (#107)
晶系
tetragonal
体积
346.58
ų
晶胞参数 a
5.8973
Å
晶胞参数 b
8.2136
Å
晶胞参数 c
8.2136
Å
α 角
82.60
°
β 角
68.96
°
γ 角
68.96
°

组成

元素组成(原子分数)
组成信息
化学式
Tb5Pr4Tl
Tb
5.00 · 50.0%
Pr
4.00 · 40.0%
Tl
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.1753
eV/atom
形成能
0.0881
eV/atom
校正后总能量
-43.7831
eV
原始总能量
-43.7831
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
14.0162
总磁矩
-0.0001
μB

其他信息

原型 ID

AB4C5_149_spg79

分解产物

Tb5Pr3 Tb5Pr Pr5Tl3

计算时间

2022-04-07 20:23:20.151875

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: agm003648564).

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 agm003648564
data_agm003648564
_cell_length_a     5.89732
_cell_length_b     8.21359
_cell_length_c     8.21359
_cell_angle_alpha  82.59518
_cell_angle_beta   68.96137
_cell_angle_gamma  68.96137
_cell_volume       346.57662
_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 0.77020 0.36862 0.00002 1.00000
  Tb2 Tb 0.13883 0.00002 0.63138 1.00000
  Tb3 Tb 0.77022 0.99998 0.36862 1.00000
  Tb4 Tb 0.13885 0.63138 0.99998 1.00000
  Tb5 Tb 0.65926 0.00000 0.00000 1.00000
  Pr1 Pr 0.46396 0.31206 0.68791 1.00000
  Pr2 Pr 0.77602 0.68791 0.68794 1.00000
  Pr3 Pr 0.15187 0.31209 0.31206 1.00000
  Pr4 Pr 0.46394 0.68794 0.31209 1.00000
  Tl1 Tl 0.17714 1.00000 1.00000 1.00000
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