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Mg4BePt

Alexandria ALEX

Alex-ID: agm005476205 · 空间群: F-43m (#216)

基础信息

化学式
Mg4BePt
Alex-ID
agm005476205
元素数
3
位点数
6
空间群
F-43m (#216)
晶系
cubic
体积
108.82
ų
晶胞参数 a
5.3589
Å
晶胞参数 b
5.3589
Å
晶胞参数 c
5.3589
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Mg4BePt
Mg
4.00 · 66.7%
Be
1.00 · 16.7%
Pt
1.00 · 16.7%

能量与稳定性

凸包上方能量
0.7154
eV/atom
形成能
0.3034
eV/atom
校正后总能量
-14.3724
eV
原始总能量
-14.3724
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
1.2460
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_12_spg216

分解产物

MgBe4Pt Mg3Pt Mg

计算时间

2023-03-19 05:34:32.755369

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: agm005476205).

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 agm005476205
data_agm005476205
_cell_length_a     5.35886
_cell_length_b     5.35886
_cell_length_c     5.35886
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       108.81840
_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 0.87408 0.37531 0.37531 1.00000
  Mg2 Mg 0.37531 0.37531 0.87408 1.00000
  Mg3 Mg 0.37531 0.87408 0.37531 1.00000
  Mg4 Mg 0.37531 0.37531 0.37531 1.00000
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.75000 0.75000 0.75000 1.00000
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