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LiTbPr

Alexandria ALEX

Alex-ID: agm005686830 · 空间群: P4/nmm (#129)

基础信息

化学式
LiTbPr
Alex-ID
agm005686830
元素数
3
位点数
6
空间群
P4/nmm (#129)
晶系
tetragonal
体积
177.03
ų
晶胞参数 a
3.6871
Å
晶胞参数 b
3.6871
Å
晶胞参数 c
13.0224
Å
α 角
89.95
°
β 角
89.95
°
γ 角
90.04
°

组成

元素组成(原子分数)
组成信息
化学式
LiTbPr
Li
2.00 · 33.3%
Tb
2.00 · 33.3%
Pr
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0583
eV/atom
形成能
0.0565
eV/atom
校正后总能量
-22.3214
eV
原始总能量
-22.3214
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0008
eV
费米能级态密度
6.1612
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_2216_spg67

分解产物

Tb5Pr3 Li Pr

计算时间

2023-06-20 14:25:38.895496

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: agm005686830).

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 agm005686830
data_agm005686830
_cell_length_a     3.68709
_cell_length_b     3.68709
_cell_length_c     13.02240
_cell_angle_alpha  89.94590
_cell_angle_beta   89.94590
_cell_angle_gamma  90.03701
_cell_volume       177.03450
_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 0.75093 0.75093 0.55012 1.00000
  Li2 Li 0.24907 0.24907 0.44988 1.00000
  Tb1 Tb 0.25134 0.25134 0.70850 1.00000
  Tb2 Tb 0.74866 0.74866 0.29150 1.00000
  Pr1 Pr 0.75054 0.75054 0.89612 1.00000
  Pr2 Pr 0.24946 0.24946 0.10388 1.00000
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