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Mg2Al12Pd7

Alexandria ALEX

Alex-ID: agm005669602 · 空间群: P-6 (#174)

Alexandria Database API

基础信息

化学式
Mg2Al12Pd7
Alex-ID
agm005669602
元素数
3
位点数
21
空间群
P-6 (#174)
晶系
hexagonal
体积
334.02
ų
晶胞参数 a
3.1210
Å
晶胞参数 b
11.1166
Å
晶胞参数 c
11.1166
Å
α 角
120.00
°
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
Mg2Al12Pd7
Mg
2.00 · 9.5%
Al
12.00 · 57.1%
Pd
7.00 · 33.3%

能量与稳定性

凸包上方能量
0.0403
eV/atom
形成能
-0.6224
eV/atom
校正后总能量
-97.5563
eV
原始总能量
-97.5563
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0526
eV
费米能级态密度
7.5908
总磁矩
0.0000
μB

其他信息

原型 ID

A2B7C12_15_spg174

分解产物

MgAl2Pd Al3Pd2 Al21Pd8

计算时间

2023-06-21 07:53:19.488010

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: agm005669602).

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 agm005669602
data_agm005669602
_cell_length_a     3.12102
_cell_length_b     11.11662
_cell_length_c     11.11662
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       334.01965
_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
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.66667 0.33333 1.00000
  Al1 Al 0.50000 0.88239 0.60162 1.00000
  Al2 Al 0.50000 0.71924 0.11761 1.00000
  Al3 Al 0.50000 0.39838 0.28076 1.00000
  Al4 Al 0.50000 0.25878 0.82463 1.00000
  Al5 Al 0.50000 0.56585 0.74122 1.00000
  Al6 Al 0.50000 0.17537 0.43415 1.00000
  Al7 Al 0.00000 0.06864 0.57317 1.00000
  Al8 Al 0.00000 0.50453 0.93136 1.00000
  Al9 Al 0.00000 0.42683 0.49547 1.00000
  Al10 Al 0.00000 0.78314 0.73406 1.00000
  Al11 Al 0.00000 0.95092 0.21686 1.00000
  Al12 Al 0.00000 0.26594 0.04908 1.00000
  Pd1 Pd 0.00000 0.33333 0.66667 1.00000
  Pd2 Pd 0.00000 0.05514 0.80329 1.00000
  Pd3 Pd 0.00000 0.74815 0.94486 1.00000
  Pd4 Pd 0.00000 0.19671 0.25185 1.00000
  Pd5 Pd 0.50000 0.62208 0.52641 1.00000
  Pd6 Pd 0.50000 0.90433 0.37792 1.00000
  Pd7 Pd 0.50000 0.47359 0.09567 1.00000
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