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TlZnH5

Alexandria ALEX

Alex-ID: agm007354869 · 空间群: C2/c (#15)

基础信息

化学式
TlZnH5
Alex-ID
agm007354869
元素数
3
位点数
14
空间群
C2/c (#15)
晶系
monoclinic
体积
163.73
ų
晶胞参数 a
7.3181
Å
晶胞参数 b
7.3181
Å
晶胞参数 c
4.0756
Å
α 角
81.70
°
β 角
81.70
°
γ 角
127.48
°

组成

元素组成(原子分数)
组成信息
化学式
TlZnH5
Tl
2.00 · 14.3%
Zn
2.00 · 14.3%
H
10.00 · 71.4%

能量与稳定性

凸包上方能量
0.4423
eV/atom
形成能
0.3925
eV/atom
校正后总能量
-34.1915
eV
原始总能量
-34.1915
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.3320
eV
费米能级态密度
1.8538
总磁矩
0.0000
μB

其他信息

原型 ID

ABC5_2191_spg2

分解产物

ZnH2 TlH3

计算时间

2024-08-07 21:11:45.643638

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: agm007354869).

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 agm007354869
data_agm007354869
_cell_length_a     7.31811
_cell_length_b     7.31811
_cell_length_c     4.07560
_cell_angle_alpha  81.70317
_cell_angle_beta   81.70317
_cell_angle_gamma  127.48353
_cell_volume       163.72961
_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 0.68221 0.31779 0.25000 1.00000
  Tl2 Tl 0.31779 0.68221 0.75000 1.00000
  Zn1 Zn 0.93824 0.06176 0.25000 1.00000
  Zn2 Zn 0.06176 0.93824 0.75000 1.00000
  H1 H 0.78215 0.86738 0.04548 1.00000
  H2 H 0.02483 0.33451 0.98353 1.00000
  H3 H 0.67683 0.32317 0.75000 1.00000
  H4 H 0.66549 0.97517 0.51647 1.00000
  H5 H 0.86738 0.78215 0.54548 1.00000
  H6 H 0.13262 0.21785 0.45452 1.00000
  H7 H 0.33451 0.02483 0.48353 1.00000
  H8 H 0.32317 0.67683 0.25000 1.00000
  H9 H 0.97517 0.66549 0.01647 1.00000
  H10 H 0.21785 0.13262 0.95452 1.00000
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