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MgTi2F8

Alexandria ALEX

Alex-ID: agm005994638 · 空间群: P-3m1 (#164)

基础信息

化学式
MgTi2F8
Alex-ID
agm005994638
元素数
3
位点数
11
空间群
P-3m1 (#164)
晶系
trigonal
体积
142.17
ų
晶胞参数 a
4.0616
Å
晶胞参数 b
6.3579
Å
晶胞参数 c
6.3579
Å
α 角
120.01
°
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
MgTi2F8
Mg
1.00 · 9.1%
F
8.00 · 72.7%
Ti
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.1594
eV/atom
形成能
-3.5753
eV/atom
校正后总能量
-68.0770
eV
原始总能量
-68.0770
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0297
eV
费米能级态密度
5.3073
总磁矩
2.0000
μB

其他信息

原型 ID

AB2C8_139_spg164

分解产物

TiF3 MgF2

计算时间

2023-10-16 02:46:16.957951

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: agm005994638).

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 agm005994638
data_agm005994638
_cell_length_a     4.06158
_cell_length_b     6.35787
_cell_length_c     6.35786
_cell_angle_alpha  120.00616
_cell_angle_beta   89.99958
_cell_angle_gamma  90.00195
_cell_volume       142.17454
_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 0.99999 1.00000
  F1 F 0.25413 0.66666 0.33328 1.00000
  F2 F 0.74587 0.33334 0.66668 1.00000
  F3 F 0.75694 0.83801 0.16051 1.00000
  F4 F 0.24306 0.16053 0.32251 1.00000
  F5 F 0.24309 0.67752 0.83801 1.00000
  F6 F 0.24306 0.16200 0.83948 1.00000
  F7 F 0.75694 0.83946 0.67747 1.00000
  F8 F 0.75691 0.32248 0.16199 1.00000
  Ti1 Ti 0.24713 0.33334 0.66668 1.00000
  Ti2 Ti 0.75287 0.66666 0.33330 1.00000
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