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LiTaPd14

Alexandria ALEX

Alex-ID: agm005774064 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
LiTaPd14
Alex-ID
agm005774064
元素数
3
位点数
16
空间群
P4/mmm (#123)
晶系
tetragonal
体积
244.94
ų
晶胞参数 a
5.6093
Å
晶胞参数 b
5.6093
Å
晶胞参数 c
7.7847
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
LiTaPd14
Li
1.00 · 6.3%
Ta
1.00 · 6.3%
Pd
14.00 · 87.5%

能量与稳定性

凸包上方能量
0.0440
eV/atom
形成能
-0.2150
eV/atom
校正后总能量
-89.9057
eV
原始总能量
-89.9057
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0014
eV
费米能级态密度
23.1991
总磁矩
0.0006
μB

其他信息

原型 ID

ABC14_14_spg123

分解产物

LiPd7 LiPd3 TaPd8

计算时间

2023-07-18 22:08:15.534505

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: agm005774064).

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 agm005774064
data_agm005774064
_cell_length_a     5.60925
_cell_length_b     5.60925
_cell_length_c     7.78470
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00021
_cell_volume       244.93540
_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 0.37499 0.37499 0.50000 1.00000
  Ta1 Ta 0.87499 0.87499 0.50000 1.00000
  Pd1 Pd 0.87501 0.87501 0.00000 1.00000
  Pd2 Pd 0.37500 0.37500 0.00000 1.00000
  Pd3 Pd 0.87500 0.37501 0.50000 1.00000
  Pd4 Pd 0.87500 0.37500 0.00000 1.00000
  Pd5 Pd 0.37501 0.87500 0.50000 1.00000
  Pd6 Pd 0.37500 0.87500 0.00000 1.00000
  Pd7 Pd 0.62713 0.12287 0.25607 1.00000
  Pd8 Pd 0.62713 0.12287 0.74393 1.00000
  Pd9 Pd 0.12287 0.62713 0.25607 1.00000
  Pd10 Pd 0.12287 0.62713 0.74393 1.00000
  Pd11 Pd 0.62706 0.62706 0.25608 1.00000
  Pd12 Pd 0.62706 0.62706 0.74392 1.00000
  Pd13 Pd 0.12294 0.12294 0.25609 1.00000
  Pd14 Pd 0.12294 0.12294 0.74391 1.00000
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