导航

HEAS Data Platform · 材料科学计算数据库

Mg6Ga2N

Alexandria ALEX

Alex-ID: agm005779273 · 空间群: Fm-3m (#225)

基础信息

化学式
Mg6Ga2N
Alex-ID
agm005779273
元素数
3
位点数
18
空间群
Fm-3m (#225)
晶系
cubic
体积
324.60
ų
晶胞参数 a
6.1149
Å
晶胞参数 b
6.1147
Å
晶胞参数 c
8.6812
Å
α 角
90.00
°
β 角
89.99
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Mg6Ga2N
Mg
12.00 · 66.7%
Ga
4.00 · 22.2%
N
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.0408
eV/atom
形成能
-0.3092
eV/atom
校正后总能量
-52.7229
eV
原始总能量
-52.7229
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
6.6266
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_729_spg225

分解产物

Mg5Ga2 Mg2Ga Mg3N2

计算时间

2023-07-08 23:31:28.071546

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: agm005779273).

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 agm005779273
data_agm005779273
_cell_length_a     6.11488
_cell_length_b     6.11470
_cell_length_c     8.68123
_cell_angle_alpha  90.00000
_cell_angle_beta   89.98869
_cell_angle_gamma  90.00002
_cell_volume       324.59687
_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 0.00060 0.00022 0.25317 1.00000
  Mg2 Mg 0.75260 0.75332 0.49976 1.00000
  Mg3 Mg 0.74670 0.74739 0.00020 1.00000
  Mg4 Mg 0.75330 0.24739 0.49980 1.00000
  Mg5 Mg 0.74740 0.25332 0.00024 1.00000
  Mg6 Mg 0.49940 0.50022 0.24683 1.00000
  Mg7 Mg 0.99940 0.99978 0.74683 1.00000
  Mg8 Mg 0.24740 0.24668 0.50024 1.00000
  Mg9 Mg 0.25330 0.25261 0.99980 1.00000
  Mg10 Mg 0.24670 0.75261 0.50020 1.00000
  Mg11 Mg 0.25260 0.74668 0.99976 1.00000
  Mg12 Mg 0.50060 0.49978 0.75317 1.00000
  Ga1 Ga 0.00025 0.49973 0.75002 1.00000
  Ga2 Ga 0.49975 0.99973 0.74998 1.00000
  Ga3 Ga 0.50025 0.00027 0.25002 1.00000
  Ga4 Ga 0.99975 0.50027 0.24998 1.00000
  N1 N 0.50000 0.50000 0.00000 1.00000
  N2 N 0.00000 0.00000 0.50000 1.00000
获取直接链接