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Mg2Zn6Pt

Alexandria ALEX

Alex-ID: agm005668407 · 空间群: P-3m1 (#164)

基础信息

化学式
Mg2Zn6Pt
Alex-ID
agm005668407
元素数
3
位点数
9
空间群
P-3m1 (#164)
晶系
trigonal
体积
151.33
ų
晶胞参数 a
5.1720
Å
晶胞参数 b
5.1719
Å
晶胞参数 c
6.5325
Å
α 角
90.00
°
β 角
89.98
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Mg2Zn6Pt
Mg
2.00 · 22.2%
Zn
6.00 · 66.7%
Pt
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.0810
eV/atom
形成能
-0.2136
eV/atom
校正后总能量
-18.8694
eV
原始总能量
-18.8694
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
4.4384
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_687_spg164

分解产物

Mg2Zn3Pt Zn

计算时间

2023-07-08 15:23:54.638824

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: agm005668407).

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 agm005668407
data_agm005668407
_cell_length_a     5.17199
_cell_length_b     5.17186
_cell_length_c     6.53247
_cell_angle_alpha  90.00000
_cell_angle_beta   89.98487
_cell_angle_gamma  60.00082
_cell_volume       151.32690
_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 0.66665 0.66668 0.07436 1.00000
  Mg2 Mg 0.33335 0.33332 0.92564 1.00000
  Zn1 Zn 0.82959 0.82954 0.67179 1.00000
  Zn2 Zn 0.34096 0.82952 0.67170 1.00000
  Zn3 Zn 0.82959 0.34087 0.67179 1.00000
  Zn4 Zn 0.17041 0.17046 0.32821 1.00000
  Zn5 Zn 0.65904 0.17048 0.32830 1.00000
  Zn6 Zn 0.17041 0.65913 0.32821 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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