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TlHF

Alexandria ALEX

Alex-ID: agm005608468 · 空间群: P-1 (#2)

基础信息

化学式
TlHF
Alex-ID
agm005608468
元素数
3
位点数
6
空间群
P-1 (#2)
晶系
triclinic
体积
157.97
ų
晶胞参数 a
4.3975
Å
晶胞参数 b
4.3997
Å
晶胞参数 c
9.6671
Å
α 角
91.80
°
β 角
101.50
°
γ 角
119.32
°

组成

元素组成(原子分数)
组成信息
化学式
TlHF
Tl
2.00 · 33.3%
H
2.00 · 33.3%
F
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0039
eV/atom
形成能
-1.3622
eV/atom
校正后总能量
-22.2261
eV
原始总能量
-22.2261
eV

电子结构

间接带隙
3.7041
eV
直接带隙
3.7447
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_8508_spg12

分解产物

TlHF2 TlH7F2 Tl

计算时间

2023-06-19 09:35:50.701671

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: agm005608468).

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 agm005608468
data_agm005608468
_cell_length_a     4.39752
_cell_length_b     4.39971
_cell_length_c     9.66712
_cell_angle_alpha  91.80162
_cell_angle_beta   101.49661
_cell_angle_gamma  119.32254
_cell_volume       157.96854
_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 0.56171 0.26963 0.82998 1.00000
  Tl2 Tl 0.43829 0.73037 0.17002 1.00000
  H1 H 0.08535 0.57750 0.49560 1.00000
  H2 H 0.91465 0.42250 0.50440 1.00000
  F1 F 0.27364 0.63189 0.90444 1.00000
  F2 F 0.72636 0.36811 0.09556 1.00000
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