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AlInPd14

Alexandria ALEX

Alex-ID: agm005779138 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
AlInPd14
Alex-ID
agm005779138
元素数
3
位点数
16
空间群
P4/mmm (#123)
晶系
tetragonal
体积
248.75
ų
晶胞参数 a
5.6875
Å
晶胞参数 b
5.6875
Å
晶胞参数 c
7.6897
Å
α 角
90.00
°
β 角
90.00
°
γ 角
89.99
°

组成

元素组成（原子分数）
组成信息
化学式
AlInPd14
Al
1.00 · 6.3%
In
1.00 · 6.3%
Pd
14.00 · 87.5%

能量与稳定性

凸包上方能量
0.0311
eV/atom
形成能
-0.2549
eV/atom
校正后总能量
-83.2934
eV
原始总能量
-83.2934
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0105
eV
费米能级态密度
28.1367
总磁矩
0.0000
μB

其他信息

原型 ID

ABC14_14_spg123

分解产物

AlPd10 InPd8 AlPd5

计算时间

2023-07-18 13:08:33.368798

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: agm005779138).

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 agm005779138
data_agm005779138
_cell_length_a     5.68753
_cell_length_b     5.68753
_cell_length_c     7.68971
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99272
_cell_volume       248.74628
_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
  Al1 Al 0.37499 0.37499 0.50000 1.00000
  In1 In 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 0.37501 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 0.62065 0.12936 0.25368 1.00000
  Pd8 Pd 0.62065 0.12936 0.74632 1.00000
  Pd9 Pd 0.12936 0.62065 0.25368 1.00000
  Pd10 Pd 0.12936 0.62065 0.74632 1.00000
  Pd11 Pd 0.62064 0.62064 0.25373 1.00000
  Pd12 Pd 0.62064 0.62064 0.74627 1.00000
  Pd13 Pd 0.12936 0.12936 0.25374 1.00000
  Pd14 Pd 0.12936 0.12936 0.74626 1.00000
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