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Tl3SbH2

Alexandria ALEX

Alex-ID: agm005666452 · Space group: P-1 (#2)

Basic Information

Formula
Tl3SbH2
Alex-ID
agm005666452
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
305.53
ų
Cell a
7.4595
Å
Cell b
6.9163
Å
Cell c
6.6949
Å
α angle
90.01
°
β angle
63.79
°
γ angle
81.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3SbH2
Tl
6.00 · 50.0%
Sb
2.00 · 16.7%
H
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1768
eV/atom
Formation energy
0.1370
eV/atom
Corrected total energy
-33.7568
eV
Raw total energy
-33.7568
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.5924
eV
DOS at Fermi level
0.7139
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1805_spg2

Decomposition

Tl5Sb SbH3 Tl

Computed at

2023-07-09 23:06:15.203444

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: agm005666452).

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 agm005666452
data_agm005666452
_cell_length_a     7.45954
_cell_length_b     6.91626
_cell_length_c     6.69486
_cell_angle_alpha  90.00562
_cell_angle_beta   63.78868
_cell_angle_gamma  81.38365
_cell_volume       305.53078
_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 0.63484 0.23094 0.97442 1.00000
  Tl2 Tl 0.36516 0.76906 0.02558 1.00000
  Tl3 Tl 0.23163 0.98540 0.58386 1.00000
  Tl4 Tl 0.73072 0.55024 0.28971 1.00000
  Tl5 Tl 0.26928 0.44976 0.71029 1.00000
  Tl6 Tl 0.76837 0.01460 0.41614 1.00000
  Sb1 Sb 0.84171 0.77388 0.82764 1.00000
  Sb2 Sb 0.15829 0.22612 0.17236 1.00000
  H1 H 0.83833 0.62527 0.61699 1.00000
  H2 H 0.64098 0.25486 0.66176 1.00000
  H3 H 0.35902 0.74514 0.33824 1.00000
  H4 H 0.16167 0.37473 0.38301 1.00000
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