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MgTlMoF6

Alexandria ALEX

Alex-ID: agm005072227 · 空间群: P-31c (#163)

基础信息

化学式
MgTlMoF6
Alex-ID
agm005072227
元素数
4
位点数
18
空间群
P-31c (#163)
晶系
trigonal
体积
323.27
ų
晶胞参数 a
5.5805
Å
晶胞参数 b
5.5805
Å
晶胞参数 c
11.9863
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
MgTlMoF6
Mg
2.00 · 11.1%
Tl
2.00 · 11.1%
Mo
2.00 · 11.1%
F
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0164
eV/atom
形成能
-3.0166
eV/atom
校正后总能量
-100.9294
eV
原始总能量
-93.8674
eV

电子结构

间接带隙
4.2041
eV
直接带隙
4.2676
eV
费米能级态密度
0.0000
总磁矩
6.0000
μB

其他信息

原型 ID

ABCD6_10_spg163

分解产物

TlMoF4 MgF2

计算时间

2022-08-07 05:08:17.509798

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: agm005072227).

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 agm005072227
data_agm005072227
_cell_length_a     5.58053
_cell_length_b     5.58053
_cell_length_c     11.98629
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       323.27071
_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 0.33333 0.66667 0.25000 1.00000
  Mg2 Mg 0.66667 0.33333 0.75000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.00000 0.50000 1.00000
  Mo1 Mo 0.66667 0.33333 0.25000 1.00000
  Mo2 Mo 0.33333 0.66667 0.75000 1.00000
  F1 F 0.62270 0.63314 0.15892 1.00000
  F2 F 0.01045 0.37730 0.15892 1.00000
  F3 F 0.37730 0.01045 0.65892 1.00000
  F4 F 0.98955 0.62270 0.84108 1.00000
  F5 F 0.36686 0.37730 0.34108 1.00000
  F6 F 0.01045 0.63314 0.34108 1.00000
  F7 F 0.63314 0.01045 0.84108 1.00000
  F8 F 0.62270 0.98955 0.34108 1.00000
  F9 F 0.98955 0.36686 0.65892 1.00000
  F10 F 0.36686 0.98955 0.15892 1.00000
  F11 F 0.63314 0.62270 0.65892 1.00000
  F12 F 0.37730 0.36686 0.84108 1.00000
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