导航

HEAS Data Platform · 材料科学计算数据库

TlSb3F12

Alexandria ALEX

Alex-ID: agm076283879 · 空间群: P1 (#1)

基础信息

化学式
TlSb3F12
Alex-ID
agm076283879
元素数
3
位点数
16
空间群
P1 (#1)
晶系
triclinic
体积
370.72
ų
晶胞参数 a
7.2974
Å
晶胞参数 b
7.3383
Å
晶胞参数 c
7.5413
Å
α 角
96.12
°
β 角
93.57
°
γ 角
111.74
°

组成

元素组成(原子分数)
组成信息
化学式
TlSb3F12
Tl
1.00 · 6.3%
Sb
3.00 · 18.8%
F
12.00 · 75.0%

能量与稳定性

凸包上方能量
0.0304
eV/atom
形成能
-2.6528
eV/atom
校正后总能量
-74.2255
eV
原始总能量
-74.2255
eV

电子结构

间接带隙
3.6352
eV
直接带隙
3.6973
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C12_461_spg1

分解产物

TlSbF6 SbF3

计算时间

2025-01-14 14:33:47

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: agm076283879).

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 agm076283879
data_agm076283879
_cell_length_a     7.29742
_cell_length_b     7.33829
_cell_length_c     7.54131
_cell_angle_alpha  96.12308
_cell_angle_beta   93.56722
_cell_angle_gamma  111.73619
_cell_volume       370.71849
_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 0.78847 0.73273 0.65085 1.00000
  Sb1 Sb 0.47093 0.05021 0.34125 1.00000
  Sb2 Sb 0.50490 0.55419 0.05549 1.00000
  Sb3 Sb 0.11169 0.31492 0.51669 1.00000
  F1 F 0.53957 0.29166 0.51080 1.00000
  F2 F 0.19086 0.00016 0.38589 1.00000
  F3 F 0.85542 0.17543 0.36326 1.00000
  F4 F 0.49606 0.89977 0.53267 1.00000
  F5 F 0.30974 0.63457 0.16491 1.00000
  F6 F 0.34887 0.48368 0.82374 1.00000
  F7 F 0.66596 0.63027 0.28268 1.00000
  F8 F 0.69926 0.47589 0.94812 1.00000
  F9 F 0.00834 0.50840 0.61968 1.00000
  F10 F 0.63163 0.81762 0.99785 1.00000
  F11 F 0.37013 0.29218 0.11657 1.00000
  F12 F 0.00866 0.13850 0.69182 1.00000
获取直接链接