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Tl(SbO2)2

Alexandria ALEX

Alex-ID: agm003455270 · Space group: Fd-3m (#227)

Basic Information

Formula
Tl(SbO2)2
Alex-ID
agm003455270
Elements
3
Sites
14
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
252.57
ų
Cell a
7.0997
Å
Cell b
7.0997
Å
Cell c
7.0930
Å
α angle
120.03
°
β angle
120.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl(SbO2)2
Tl
2.00 · 14.3%
Sb
4.00 · 28.6%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.3808
eV/atom
Formation energy
-1.2731
eV/atom
Corrected total energy
-78.7105
eV
Raw total energy
-73.0922
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
9.5812
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

AB2C4_6_spg74

Decomposition

TlSbO3 Sb2O3 Tl

Computed at

2022-02-18 15:30:49.725038

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: agm003455270).

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 agm003455270
data_agm003455270
_cell_length_a     7.09971
_cell_length_b     7.09971
_cell_length_c     7.09300
_cell_angle_alpha  120.03128
_cell_angle_beta   120.03128
_cell_angle_gamma  90.00000
_cell_volume       252.57194
_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 0.75000 0.25000 0.50000 1.00000
  Tl2 Tl 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.12500 0.87500 0.75000 1.00000
  Sb2 Sb 0.62500 0.87500 0.75000 1.00000
  Sb3 Sb 0.12500 0.87500 0.25000 1.00000
  Sb4 Sb 0.12500 0.37500 0.25000 1.00000
  O1 O 0.94677 0.64870 0.29722 1.00000
  O2 O 0.35130 0.64954 0.70278 1.00000
  O3 O 0.35148 0.05323 0.70278 1.00000
  O4 O 0.89954 0.10148 0.20278 1.00000
  O5 O 0.89852 0.69677 0.79722 1.00000
  O6 O 0.89870 0.10046 0.79722 1.00000
  O7 O 0.35046 0.64852 0.29722 1.00000
  O8 O 0.30323 0.10130 0.20278 1.00000
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