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LaUPd14

Alexandria ALEX

Alex-ID: agm005779877 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
LaUPd14
Alex-ID
agm005779877
元素数
3
位点数
16
空间群
P4/mmm (#123)
晶系
tetragonal
体积
268.52
ų
晶胞参数 a
5.8786
Å
晶胞参数 b
5.8786
Å
晶胞参数 c
7.7701
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
LaUPd14
La
1.00 · 6.3%
U
1.00 · 6.3%
Pd
14.00 · 87.5%

能量与稳定性

凸包上方能量
0.0671
eV/atom
形成能
-0.3546
eV/atom
校正后总能量
-94.5891
eV
原始总能量
-94.5890
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0037
eV
费米能级态密度
15.8044
总磁矩
-0.4522
μB

其他信息

原型 ID

ABC14_14_spg123

分解产物

LaPd6 UPd8

计算时间

2023-07-19 01:16:24.158173

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: agm005779877).

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 agm005779877
data_agm005779877
_cell_length_a     5.87857
_cell_length_b     5.87857
_cell_length_c     7.77010
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00051
_cell_volume       268.51593
_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
  La1 La 0.37500 0.37500 0.50000 1.00000
  U1 U 0.87500 0.87500 0.50000 1.00000
  Pd1 Pd 0.87500 0.87500 0.00000 1.00000
  Pd2 Pd 0.37500 0.37500 0.00000 1.00000
  Pd3 Pd 0.87500 0.37500 0.50000 1.00000
  Pd4 Pd 0.87500 0.37500 0.00000 1.00000
  Pd5 Pd 0.37500 0.87500 0.50000 1.00000
  Pd6 Pd 0.37500 0.87500 0.00000 1.00000
  Pd7 Pd 0.63330 0.11671 0.24478 1.00000
  Pd8 Pd 0.63330 0.11671 0.75522 1.00000
  Pd9 Pd 0.11671 0.63330 0.24478 1.00000
  Pd10 Pd 0.11671 0.63330 0.75522 1.00000
  Pd11 Pd 0.63322 0.63322 0.24481 1.00000
  Pd12 Pd 0.63322 0.63322 0.75519 1.00000
  Pd13 Pd 0.11678 0.11678 0.24482 1.00000
  Pd14 Pd 0.11678 0.11678 0.75518 1.00000
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