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TlSbH2

Alexandria ALEX

Alex-ID: agm005778971 · Space group: Pna2_1 (#33)

Basic Information

Formula
TlSbH2
Alex-ID
agm005778971
Elements
3
Sites
16
Space group
Pna2_1 (#33)
Crystal system
orthorhombic
Volume
329.91
ų
Cell a
5.0901
Å
Cell b
5.4664
Å
Cell c
11.8567
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlSbH2
Tl
4.00 · 25.0%
Sb
4.00 · 25.0%
H
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2254
eV/atom
Formation energy
0.1669
eV/atom
Corrected total energy
-49.2014
eV
Raw total energy
-49.2014
eV

Electronic Structure

Indirect band gap
0.5502
eV
Direct band gap
0.5502
eV
DOS at Fermi level
-0.0454
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8835_spg33

Decomposition

Tl5Sb SbH3 Tl2Sb

Computed at

2023-07-09 23:00:10.340519

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: agm005778971).

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 agm005778971
data_agm005778971
_cell_length_a     5.09015
_cell_length_b     5.46637
_cell_length_c     11.85673
_cell_angle_alpha  90.00002
_cell_angle_beta   89.99998
_cell_angle_gamma  90.00000
_cell_volume       329.90924
_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 0.07971 0.96521 0.12428 1.00000
  Tl2 Tl 0.92029 0.46521 0.87572 1.00000
  Tl3 Tl 0.57971 0.96521 0.37572 1.00000
  Tl4 Tl 0.42029 0.46521 0.62428 1.00000
  Sb1 Sb 0.92201 0.05294 0.62568 1.00000
  Sb2 Sb 0.07799 0.55294 0.37432 1.00000
  Sb3 Sb 0.42201 0.05294 0.87432 1.00000
  Sb4 Sb 0.57799 0.55294 0.12568 1.00000
  H1 H 0.35975 0.46891 0.01605 1.00000
  H2 H 0.64025 0.96891 0.98395 1.00000
  H3 H 0.85975 0.46891 0.48395 1.00000
  H4 H 0.14025 0.96891 0.51605 1.00000
  H5 H 0.96278 0.76083 0.68691 1.00000
  H6 H 0.03722 0.26083 0.31309 1.00000
  H7 H 0.46278 0.76083 0.81309 1.00000
  H8 H 0.53722 0.26083 0.18691 1.00000
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