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TlH3

Alexandria ALEX

Alex-ID: agm075974908 · 空间群: P1 (#1)

基础信息

化学式
TlH3
Alex-ID
agm075974908
元素数
2
位点数
16
空间群
P1 (#1)
晶系
triclinic
体积
224.71
ų
晶胞参数 a
7.2396
Å
晶胞参数 b
6.2401
Å
晶胞参数 c
6.6814
Å
α 角
94.67
°
β 角
114.32
°
γ 角
119.13
°

组成

元素组成(原子分数)
组成信息
化学式
TlH3
Tl
4.00 · 25.0%
H
12.00 · 75.0%

能量与稳定性

凸包上方能量
0.1253
eV/atom
形成能
0.0694
eV/atom
校正后总能量
-47.2323
eV
原始总能量
-47.2323
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1817
eV
费米能级态密度
2.2393
总磁矩
0.0000
μB

其他信息

原型 ID

AB3_6205_spg1

分解产物

TlH3

计算时间

2025-05-28 01:25:48

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: agm075974908).

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 agm075974908
data_agm075974908
_cell_length_a     7.23961
_cell_length_b     6.24014
_cell_length_c     6.68142
_cell_angle_alpha  94.66667
_cell_angle_beta   114.31596
_cell_angle_gamma  119.12977
_cell_volume       224.71428
_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 0.72810 0.20237 0.41085 1.00000
  Tl2 Tl 0.40550 0.51810 0.43802 1.00000
  Tl3 Tl 0.73855 0.21776 0.91057 1.00000
  Tl4 Tl 0.25934 0.69737 0.92369 1.00000
  H1 H 0.75838 0.61451 0.17412 1.00000
  H2 H 0.47149 0.74587 0.75135 1.00000
  H3 H 0.23361 0.99053 0.43568 1.00000
  H4 H 0.27846 0.28685 0.88672 1.00000
  H5 H 0.05059 0.00003 0.03394 1.00000
  H6 H 0.35209 0.22770 0.93016 1.00000
  H7 H 0.70973 0.69875 0.17133 1.00000
  H8 H 0.95100 0.81881 0.61472 1.00000
  H9 H 0.01282 0.33380 0.32418 1.00000
  H10 H 0.20692 0.85674 0.43428 1.00000
  H11 H 0.92352 0.87364 0.97546 1.00000
  H12 H 0.91989 0.91716 0.58493 1.00000
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