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TlZn2H7

Alexandria ALEX

Alex-ID: agm006201893 · 空间群: P-1 (#2)

基础信息

化学式
TlZn2H7
Alex-ID
agm006201893
元素数
3
位点数
10
空间群
P-1 (#2)
晶系
triclinic
体积
128.39
ų
晶胞参数 a
8.0850
Å
晶胞参数 b
5.6308
Å
晶胞参数 c
4.9497
Å
α 角
126.10
°
β 角
45.46
°
γ 角
119.79
°

组成

元素组成(原子分数)
组成信息
化学式
TlZn2H7
H
7.00 · 70.0%
Tl
1.00 · 10.0%
Zn
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.2488
eV/atom
形成能
0.2015
eV/atom
校正后总能量
-25.5863
eV
原始总能量
-25.5863
eV

电子结构

间接带隙
2.3587
eV
直接带隙
2.9047
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_892_spg1

分解产物

ZnH2 TlH3

计算时间

2023-12-28 18:30:31

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: agm006201893).

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 agm006201893
data_agm006201893
_cell_length_a     8.08503
_cell_length_b     5.63081
_cell_length_c     4.94971
_cell_angle_alpha  126.10025
_cell_angle_beta   45.45586
_cell_angle_gamma  119.79482
_cell_volume       128.38833
_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
  H1 H 0.93375 0.66698 0.08103 1.00000
  H2 H 0.01265 0.04471 0.91269 1.00000
  H3 H 0.24350 0.66242 0.15191 1.00000
  H4 H 0.28595 0.27957 0.28563 1.00000
  H5 H 0.47337 0.85566 0.49673 1.00000
  H6 H 0.70316 0.04922 0.84163 1.00000
  H7 H 0.66048 0.43174 0.70786 1.00000
  Tl1 Tl 0.97310 0.35583 0.99697 1.00000
  Zn1 Zn 0.53100 0.10984 0.84146 1.00000
  Zn2 Zn 0.41543 0.60142 0.15224 1.00000
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