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Mg4BiPd7

Alexandria ALEX

Alex-ID: agm003668596 · 空间群: C2/m (#12)

基础信息

化学式
Mg4BiPd7
Alex-ID
agm003668596
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
222.71
ų
晶胞参数 a
5.0000
Å
晶胞参数 b
8.7197
Å
晶胞参数 c
5.9007
Å
α 角
79.55
°
β 角
64.93
°
γ 角
73.34
°

组成

元素组成(原子分数)
组成信息
化学式
Mg4BiPd7
Mg
4.00 · 33.3%
Bi
1.00 · 8.3%
Pd
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.2381
eV/atom
形成能
-0.3688
eV/atom
校正后总能量
-51.0347
eV
原始总能量
-51.0347
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
4.6018
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C7_92_spg12

分解产物

Mg3Pd5 BiPd MgPd

计算时间

2022-04-20 10:44:32.237170

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: agm003668596).

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 agm003668596
data_agm003668596
_cell_length_a     4.99998
_cell_length_b     8.71969
_cell_length_c     5.90067
_cell_angle_alpha  79.54671
_cell_angle_beta   64.93291
_cell_angle_gamma  73.33912
_cell_volume       222.71200
_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 0.58814 0.23200 0.59173 1.00000
  Mg2 Mg 0.41186 0.76800 0.40827 1.00000
  Mg3 Mg 0.76023 0.66389 0.81565 1.00000
  Mg4 Mg 0.23977 0.33611 0.18435 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.78403 0.92232 0.50963 1.00000
  Pd2 Pd 0.21597 0.07768 0.49037 1.00000
  Pd3 Pd 0.06175 0.66065 0.21585 1.00000
  Pd4 Pd 0.93825 0.33935 0.78415 1.00000
  Pd5 Pd 0.35909 0.52381 0.75801 1.00000
  Pd6 Pd 0.50000 0.00000 0.00000 1.00000
  Pd7 Pd 0.64091 0.47619 0.24199 1.00000
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