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Li(PrTl)3

Alexandria ALEX

Alex-ID: agm003545332 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Li(PrTl)3
Alex-ID
agm003545332
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
420.62
ų
晶胞参数 a
7.1747
Å
晶胞参数 b
7.1747
Å
晶胞参数 c
8.6550
Å
α 角
94.25
°
β 角
94.25
°
γ 角
107.89
°

组成

元素组成（原子分数）
组成信息
化学式
Li(PrTl)3
Li
2.00 · 14.3%
Pr
6.00 · 42.9%
Tl
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.1083
eV/atom
形成能
-0.2456
eV/atom
校正后总能量
-50.1668
eV
原始总能量
-50.1668
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0017
eV
费米能级态密度
12.3319
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_296_spg12

分解产物

Li2PrTl PrTl

计算时间

2022-04-25 22:28:40.332451

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: agm003545332).

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 agm003545332
data_agm003545332
_cell_length_a     7.17472
_cell_length_b     7.17472
_cell_length_c     8.65502
_cell_angle_alpha  94.24941
_cell_angle_beta   94.24941
_cell_angle_gamma  107.88619
_cell_volume       420.62489
_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
  Li1 Li 0.71921 0.71921 0.96587 1.00000
  Li2 Li 0.28079 0.28079 0.03413 1.00000
  Pr1 Pr 0.62924 0.62924 0.34467 1.00000
  Pr2 Pr 0.18024 0.81976 0.50000 1.00000
  Pr3 Pr 0.81976 0.18024 0.50000 1.00000
  Pr4 Pr 0.24841 0.75159 0.00000 1.00000
  Pr5 Pr 0.75159 0.24841 0.00000 1.00000
  Pr6 Pr 0.37076 0.37076 0.65533 1.00000
  Tl1 Tl 0.97651 0.97651 0.19644 1.00000
  Tl2 Tl 0.86636 0.55785 0.72200 1.00000
  Tl3 Tl 0.55785 0.86636 0.72200 1.00000
  Tl4 Tl 0.13364 0.44215 0.27800 1.00000
  Tl5 Tl 0.44215 0.13364 0.27800 1.00000
  Tl6 Tl 0.02349 0.02349 0.80356 1.00000
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