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Mg(AuF4)3

Alexandria ALEX

Alex-ID: agm078228973 · 空间群: R-3 (#148)

基础信息

化学式
Mg(AuF4)3
Alex-ID
agm078228973
元素数
3
位点数
16
空间群
R-3 (#148)
晶系
trigonal
体积
274.47
ų
晶胞参数 a
7.2990
Å
晶胞参数 b
7.2990
Å
晶胞参数 c
7.2990
Å
α 角
111.51
°
β 角
111.51
°
γ 角
111.51
°

组成

元素组成(原子分数)
组成信息
化学式
Mg(AuF4)3
Mg
1.00 · 6.3%
Au
3.00 · 18.8%
F
12.00 · 75.0%

能量与稳定性

凸包上方能量
0.0098
eV/atom
形成能
-1.7841
eV/atom
校正后总能量
-57.0183
eV
原始总能量
-57.0183
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
13.4654
总磁矩
1.1826
μB

其他信息

原型 ID

AB3C12_246_spg2

分解产物

Mg(AuF6)2 Mg(AuF4)2 AuF3

计算时间

2025-01-09 08:08:45

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: agm078228973).

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 agm078228973
data_agm078228973
_cell_length_a     7.29897
_cell_length_b     7.29897
_cell_length_c     7.29897
_cell_angle_alpha  111.50723
_cell_angle_beta   111.50723
_cell_angle_gamma  111.50723
_cell_volume       274.46979
_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 0.00000 0.50000 1.00000
  Au2 Au 0.00000 0.50000 0.00000 1.00000
  Au3 Au 0.50000 0.00000 0.00000 1.00000
  F1 F 0.33575 0.07896 0.14616 1.00000
  F2 F 0.66425 0.92104 0.85384 1.00000
  F3 F 0.07896 0.14616 0.33575 1.00000
  F4 F 0.92104 0.85384 0.66425 1.00000
  F5 F 0.14616 0.33575 0.07896 1.00000
  F6 F 0.85384 0.66425 0.92104 1.00000
  F7 F 0.81177 0.23770 0.66144 1.00000
  F8 F 0.18823 0.76230 0.33856 1.00000
  F9 F 0.23770 0.66144 0.81177 1.00000
  F10 F 0.76230 0.33856 0.18823 1.00000
  F11 F 0.66144 0.81177 0.23770 1.00000
  F12 F 0.33856 0.18823 0.76230 1.00000
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