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Mg(AuF6)2

Alexandria ALEX

Alex-ID: agm005275129 · 空间群: P-4m2 (#115)

基础信息

化学式
Mg(AuF6)2
Alex-ID
agm005275129
元素数
3
位点数
15
空间群
P-4m2 (#115)
晶系
tetragonal
体积
247.35
ų
晶胞参数 a
6.0563
Å
晶胞参数 b
6.0563
Å
晶胞参数 c
6.7437
Å
α 角
90.00
°
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
Mg(AuF6)2
Mg
1.00 · 6.7%
Au
2.00 · 13.3%
F
12.00 · 80.0%

能量与稳定性

凸包上方能量
0.0973
eV/atom
形成能
-1.6408
eV/atom
校正后总能量
-49.8072
eV
原始总能量
-49.8072
eV

电子结构

间接带隙
1.1588
eV
直接带隙
1.1588
eV
费米能级态密度
-0.0111
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C12_9_spg115

分解产物

Mg(AuF6)2

计算时间

2023-05-06 21:42:36.978072

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: agm005275129).

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 agm005275129
data_agm005275129
_cell_length_a     6.05626
_cell_length_b     6.05626
_cell_length_c     6.74367
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       247.34599
_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 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.00000 0.50000 0.20948 1.00000
  Au2 Au 0.50000 0.00000 0.79052 1.00000
  F1 F 0.24485 0.20045 0.80297 1.00000
  F2 F 0.75515 0.79955 0.80297 1.00000
  F3 F 0.20045 0.75515 0.19703 1.00000
  F4 F 0.79955 0.24485 0.19703 1.00000
  F5 F 0.00000 0.50000 0.49613 1.00000
  F6 F 0.50000 0.00000 0.50387 1.00000
  F7 F 0.00000 0.50000 0.92010 1.00000
  F8 F 0.50000 0.00000 0.07990 1.00000
  F9 F 0.20045 0.24485 0.19703 1.00000
  F10 F 0.79955 0.75515 0.19703 1.00000
  F11 F 0.24485 0.79955 0.80297 1.00000
  F12 F 0.75515 0.20045 0.80297 1.00000
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