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Tb(Pm3Tl2)2

Alexandria ALEX

Alex-ID: agm003662464 · 空间群: I-42m (#121)

基础信息

化学式
Tb(Pm3Tl2)2
Alex-ID
agm003662464
元素数
3
位点数
11
空间群
I-42m (#121)
晶系
tetragonal
体积
379.23
ų
晶胞参数 a
8.2313
Å
晶胞参数 b
8.2313
Å
晶胞参数 c
8.2313
Å
α 角
85.95
°
β 角
122.36
°
γ 角
122.36
°

组成

元素组成(原子分数)
组成信息
化学式
Tb(Pm3Tl2)2
Tb
1.00 · 9.1%
Pm
6.00 · 54.5%
Tl
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.2444
eV/atom
形成能
-0.0533
eV/atom
校正后总能量
-43.1877
eV
原始总能量
-43.1877
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
13.7188
总磁矩
0.0028
μB

其他信息

原型 ID

AB4C6_23_spg121

分解产物

Tb2(PmTl)3 Pm5Tl4 Pm2Tl

计算时间

2022-04-08 12:31:02.491645

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: agm003662464).

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 agm003662464
data_agm003662464
_cell_length_a     8.23126
_cell_length_b     8.23126
_cell_length_c     8.23126
_cell_angle_alpha  85.95312
_cell_angle_beta   122.36333
_cell_angle_gamma  122.36333
_cell_volume       379.23457
_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 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 1.00000 0.90240 0.52678 1.00000
  Pm2 Pm 1.00000 0.52678 0.90240 1.00000
  Pm3 Pm 0.62438 0.09760 0.09760 1.00000
  Pm4 Pm 0.50000 0.00000 0.50000 1.00000
  Pm5 Pm 0.37562 0.47322 0.47322 1.00000
  Pm6 Pm 0.50000 0.50000 0.00000 1.00000
  Tl1 Tl 1.00000 0.26188 0.59806 1.00000
  Tl2 Tl 0.66382 0.40194 0.40194 1.00000
  Tl3 Tl 1.00000 0.59806 0.26188 1.00000
  Tl4 Tl 0.33618 0.73812 0.73812 1.00000
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