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Tl5(SbH2)2

Alexandria ALEX

Alex-ID: agm005659944 · Space group: P-1 (#2)

Basic Information

Formula
Tl5(SbH2)2
Alex-ID
agm005659944
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
256.14
ų
Cell a
7.7624
Å
Cell b
6.7317
Å
Cell c
6.5086
Å
α angle
97.88
°
β angle
55.21
°
γ angle
76.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl5(SbH2)2
Tl
5.00 · 45.5%
Sb
2.00 · 18.2%
H
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2808
eV/atom
Formation energy
0.2374
eV/atom
Corrected total energy
-30.4241
eV
Raw total energy
-30.4241
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0104
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_850_spg2

Decomposition

Tl5Sb SbH3 Tl

Computed at

2023-06-21 15:52:20.508432

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005659944).

Reference

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}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005659944
data_agm005659944
_cell_length_a     7.76236
_cell_length_b     6.73174
_cell_length_c     6.50864
_cell_angle_alpha  97.87966
_cell_angle_beta   55.20564
_cell_angle_gamma  76.75194
_cell_volume       256.14382
_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 0.22553 0.20758 0.78601 1.00000
  Tl2 Tl 0.77447 0.79242 0.21399 1.00000
  Tl3 Tl 0.00000 0.50000 0.50000 1.00000
  Tl4 Tl 0.70619 0.15806 0.81416 1.00000
  Tl5 Tl 0.29381 0.84194 0.18584 1.00000
  Sb1 Sb 0.28710 0.67138 0.64728 1.00000
  Sb2 Sb 0.71290 0.32862 0.35272 1.00000
  H1 H 0.06810 0.16956 0.56535 1.00000
  H2 H 0.93190 0.83044 0.43465 1.00000
  H3 H 0.75229 0.63178 0.83427 1.00000
  H4 H 0.24771 0.36822 0.16573 1.00000
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