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Al6GePd12

Alexandria ALEX

Alex-ID: agm003687282 · 空间群: R-3 (#148)

基础信息

化学式
Al6GePd12
Alex-ID
agm003687282
元素数
3
位点数
19
空间群
R-3 (#148)
晶系
trigonal
体积
333.01
ų
晶胞参数 a
7.0306
Å
晶胞参数 b
7.0306
Å
晶胞参数 c
7.0306
Å
α 角
99.04
°
β 角
99.04
°
γ 角
99.04
°

组成

元素组成(原子分数)
组成信息
化学式
Al6GePd12
Al
6.00 · 31.6%
Ge
1.00 · 5.3%
Pd
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.2552
eV/atom
形成能
-0.5365
eV/atom
校正后总能量
-99.5979
eV
原始总能量
-99.5979
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.6163
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C12_2_spg148

分解产物

AlPd2 GePd2 AlPd

计算时间

2022-04-11 12:37:31.299718

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: agm003687282).

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 agm003687282
data_agm003687282
_cell_length_a     7.03064
_cell_length_b     7.03064
_cell_length_c     7.03064
_cell_angle_alpha  99.03819
_cell_angle_beta   99.03819
_cell_angle_gamma  99.03819
_cell_volume       333.00966
_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 0.72139 0.84607 0.45933 1.00000
  Al2 Al 0.54067 0.27861 0.15393 1.00000
  Al3 Al 0.15393 0.54067 0.27861 1.00000
  Al4 Al 0.27861 0.15393 0.54067 1.00000
  Al5 Al 0.45933 0.72139 0.84607 1.00000
  Al6 Al 0.84607 0.45933 0.72139 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.82199 0.52297 0.38536 1.00000
  Pd2 Pd 0.38536 0.82199 0.52297 1.00000
  Pd3 Pd 0.52297 0.38536 0.82199 1.00000
  Pd4 Pd 0.17801 0.47703 0.61464 1.00000
  Pd5 Pd 0.61464 0.17801 0.47703 1.00000
  Pd6 Pd 0.47703 0.61464 0.17801 1.00000
  Pd7 Pd 0.02915 0.88403 0.31935 1.00000
  Pd8 Pd 0.11597 0.68065 0.97085 1.00000
  Pd9 Pd 0.68065 0.97085 0.11597 1.00000
  Pd10 Pd 0.97085 0.11597 0.68065 1.00000
  Pd11 Pd 0.88403 0.31935 0.02915 1.00000
  Pd12 Pd 0.31935 0.02915 0.88403 1.00000
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