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TlFeAsF6

Alexandria ALEX

Alex-ID: agm005097331 · 空间群: C2 (#5)

基础信息

化学式
TlFeAsF6
Alex-ID
agm005097331
元素数
4
位点数
9
空间群
C2 (#5)
晶系
monoclinic
体积
166.90
ų
晶胞参数 a
5.5961
Å
晶胞参数 b
5.9160
Å
晶胞参数 c
5.9540
Å
α 角
89.51
°
β 角
89.72
°
γ 角
57.86
°

组成

元素组成(原子分数)
组成信息
化学式
TlFeAsF6
Tl
1.00 · 11.1%
Fe
1.00 · 11.1%
As
1.00 · 11.1%
F
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0667
eV/atom
形成能
-2.4249
eV/atom
校正后总能量
-45.8260
eV
原始总能量
-43.0930
eV

电子结构

间接带隙
3.7862
eV
直接带隙
3.7922
eV
费米能级态密度
0.0000
总磁矩
4.0000
μB

其他信息

原型 ID

ABCD6_14_spg149

分解产物

TlAsF4 FeF2

计算时间

2022-12-15 05:13:09.525383

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: agm005097331).

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 agm005097331
data_agm005097331
_cell_length_a     5.59609
_cell_length_b     5.91595
_cell_length_c     5.95403
_cell_angle_alpha  89.50859
_cell_angle_beta   89.71967
_cell_angle_gamma  57.85905
_cell_volume       166.89996
_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
  Tl1 Tl 0.99388 0.00389 0.99972 1.00000
  Fe1 Fe 0.64904 0.67520 0.50034 1.00000
  As1 As 0.34063 0.32931 0.50082 1.00000
  F1 F 0.03773 0.36891 0.32180 1.00000
  F2 F 0.34341 0.03055 0.68250 1.00000
  F3 F 0.62802 0.42363 0.71087 1.00000
  F4 F 0.03460 0.59903 0.67728 1.00000
  F5 F 0.35004 0.61740 0.31619 1.00000
  F6 F 0.62242 0.95215 0.29039 1.00000
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