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Tl3VF12

Alexandria ALEX

Alex-ID: agm076486554 · 空间群: R-3 (#148)

基础信息

化学式
Tl3VF12
Alex-ID
agm076486554
元素数
3
位点数
16
空间群
R-3 (#148)
晶系
trigonal
体积
271.01
ų
晶胞参数 a
7.0654
Å
晶胞参数 b
7.0654
Å
晶胞参数 c
7.0654
Å
α 角
109.52
°
β 角
109.52
°
γ 角
109.52
°

组成

元素组成(原子分数)
组成信息
化学式
Tl3VF12
Tl
3.00 · 18.8%
V
1.00 · 6.3%
F
12.00 · 75.0%

能量与稳定性

凸包上方能量
0.0523
eV/atom
形成能
-2.3950
eV/atom
校正后总能量
-71.5838
eV
原始总能量
-69.9018
eV

电子结构

间接带隙
0.3275
eV
直接带隙
0.3275
eV
费米能级态密度
2.5060
总磁矩
2.0011
μB

其他信息

原型 ID

AB3C12_45_spg229

分解产物

TlVF6 TlF3

计算时间

2025-01-14 12:49:50

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: agm076486554).

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 agm076486554
data_agm076486554
_cell_length_a     7.06540
_cell_length_b     7.06540
_cell_length_c     7.06540
_cell_angle_alpha  109.52102
_cell_angle_beta   109.52102
_cell_angle_gamma  109.52102
_cell_volume       271.00933
_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 0.50000 0.50000 0.00000 1.00000
  Tl2 Tl 0.50000 0.00000 0.50000 1.00000
  Tl3 Tl 0.00000 0.50000 0.50000 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  F1 F 0.19082 0.67851 0.36920 1.00000
  F2 F 0.80721 0.71263 0.98912 1.00000
  F3 F 0.19279 0.28737 0.01088 1.00000
  F4 F 0.80918 0.32149 0.63080 1.00000
  F5 F 0.67851 0.36920 0.19082 1.00000
  F6 F 0.71263 0.98912 0.80721 1.00000
  F7 F 0.28737 0.01088 0.19279 1.00000
  F8 F 0.32149 0.63080 0.80918 1.00000
  F9 F 0.01088 0.19279 0.28737 1.00000
  F10 F 0.63080 0.80918 0.32149 1.00000
  F11 F 0.36920 0.19082 0.67851 1.00000
  F12 F 0.98912 0.80721 0.71263 1.00000
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