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TlHgIF2

Alexandria ALEX

Alex-ID: agm004988674 · 空间群: P2_1/m (#11)

基础信息

化学式
TlHgIF2
Alex-ID
agm004988674
元素数
4
位点数
10
空间群
P2_1/m (#11)
晶系
monoclinic
体积
291.94
ų
晶胞参数 a
4.8048
Å
晶胞参数 b
7.3219
Å
晶胞参数 c
8.3203
Å
α 角
85.84
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
TlHgIF2
Tl
2.00 · 20.0%
Hg
2.00 · 20.0%
I
2.00 · 20.0%
F
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.0271
eV/atom
形成能
-1.3972
eV/atom
校正后总能量
-28.2093
eV
原始总能量
-28.2093
eV

电子结构

间接带隙
1.8149
eV
直接带隙
2.1741
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2_31_spg11

分解产物

Tl2F3 HgF HgI2

计算时间

2022-07-04 06:29:58.581415

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: agm004988674).

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 agm004988674
data_agm004988674
_cell_length_a     4.80476
_cell_length_b     7.32190
_cell_length_c     8.32033
_cell_angle_alpha  85.83834
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       291.93762
_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 0.75000 0.17893 0.60590 1.00000
  Tl2 Tl 0.25000 0.82107 0.39410 1.00000
  Hg1 Hg 0.25000 0.83533 0.89779 1.00000
  Hg2 Hg 0.75000 0.16467 0.10221 1.00000
  I1 I 0.75000 0.48803 0.22339 1.00000
  I2 I 0.25000 0.51197 0.77661 1.00000
  F1 F 0.75000 0.97442 0.91074 1.00000
  F2 F 0.25000 0.02558 0.08926 1.00000
  F3 F 0.25000 0.02547 0.64544 1.00000
  F4 F 0.75000 0.97453 0.35456 1.00000
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