导航

HEAS Data Platform · 材料科学计算数据库

Tl4H3F4

Alexandria ALEX

Alex-ID: agm005705991 · 空间群: Pm (#6)

基础信息

化学式
Tl4H3F4
Alex-ID
agm005705991
元素数
3
位点数
11
空间群
Pm (#6)
晶系
monoclinic
体积
208.26
ų
晶胞参数 a
6.7041
Å
晶胞参数 b
3.8779
Å
晶胞参数 c
9.6873
Å
α 角
90.00
°
β 角
90.00
°
γ 角
124.21
°

组成

元素组成(原子分数)
组成信息
化学式
Tl4H3F4
Tl
4.00 · 36.4%
H
3.00 · 27.3%
F
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.3208
eV/atom
形成能
-1.1597
eV/atom
校正后总能量
-37.6236
eV
原始总能量
-37.6236
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
1.2331
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C4_167_spg6

分解产物

TlHF2 TlH7F2 Tl

计算时间

2023-06-29 20:44:36.614788

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: agm005705991).

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 agm005705991
data_agm005705991
_cell_length_a     6.70414
_cell_length_b     3.87785
_cell_length_c     9.68727
_cell_angle_alpha  90.00152
_cell_angle_beta   90.00029
_cell_angle_gamma  124.21329
_cell_volume       208.26429
_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 0.66964 0.34231 0.50001 1.00000
  Tl2 Tl 0.58465 0.89240 0.99999 1.00000
  Tl3 Tl 0.12895 0.36409 0.74920 1.00000
  Tl4 Tl 0.12896 0.36411 0.25081 1.00000
  H1 H 0.16135 0.89697 0.25056 1.00000
  H2 H 0.16134 0.89695 0.74944 1.00000
  H3 H 0.55036 0.35699 1.00000 1.00000
  F1 F 0.69357 0.99297 0.74123 1.00000
  F2 F 0.69357 0.99300 0.25876 1.00000
  F3 F 0.01700 0.23343 0.50000 1.00000
  F4 F 0.00909 0.26375 0.00000 1.00000
获取直接链接