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TlSbH4

Alexandria ALEX

Alex-ID: agm005924426 · 空间群: P-1 (#2)

基础信息

化学式
TlSbH4
Alex-ID
agm005924426
元素数
3
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
208.96
ų
晶胞参数 a
8.6753
Å
晶胞参数 b
7.2748
Å
晶胞参数 c
4.3970
Å
α 角
78.27
°
β 角
98.48
°
γ 角
54.62
°

组成

元素组成(原子分数)
组成信息
化学式
TlSbH4
Tl
2.00 · 16.7%
Sb
2.00 · 16.7%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.2853
eV/atom
形成能
0.2199
eV/atom
校正后总能量
-36.2561
eV
原始总能量
-36.2561
eV

电子结构

间接带隙
1.2658
eV
直接带隙
2.0353
eV
费米能级态密度
-0.0008
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_2402_spg2

分解产物

SbH3 Tl TlH3

计算时间

2023-07-10 01:08:36.995213

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: agm005924426).

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 agm005924426
data_agm005924426
_cell_length_a     8.67530
_cell_length_b     7.27482
_cell_length_c     4.39702
_cell_angle_alpha  78.26622
_cell_angle_beta   98.47575
_cell_angle_gamma  54.62302
_cell_volume       208.96147
_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 0.70312 0.94148 0.80462 1.00000
  Tl2 Tl 0.29685 0.05852 0.19538 1.00000
  Sb1 Sb 0.23453 0.55872 0.80859 1.00000
  Sb2 Sb 0.76545 0.44128 0.19141 1.00000
  H1 H 0.07421 0.68854 0.40833 1.00000
  H2 H 0.17209 0.83362 0.81263 1.00000
  H3 H 0.43485 0.49239 0.67348 1.00000
  H4 H 0.56512 0.50760 0.32652 1.00000
  H5 H 0.92576 0.31145 0.59167 1.00000
  H6 H 0.38766 0.12570 0.67408 1.00000
  H7 H 0.61231 0.87430 0.32592 1.00000
  H8 H 0.82789 0.16638 0.18737 1.00000
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