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Tl12SbO4

Alexandria ALEX

Alex-ID: agm099662425 · Space group: P1 (#1)

Basic Information

Formula
Tl12SbO4
Alex-ID
agm099662425
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
517.18
ų
Cell a
5.9653
Å
Cell b
9.0779
Å
Cell c
10.0765
Å
α angle
90.06
°
β angle
96.37
°
γ angle
107.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl12SbO4
Tl
12.00 · 70.6%
Sb
1.00 · 5.9%
O
4.00 · 23.5%

Energy & Stability

Energy above hull
0.1536
eV/atom
Formation energy
-0.5063
eV/atom
Corrected total energy
-60.9578
eV
Raw total energy
-58.1486
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5899
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_451_spg1

Decomposition

Tl5SbO5 TlSbO3 Tl

Computed at

2025-04-22 11:05:22

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: agm099662425).

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 agm099662425
data_agm099662425
_cell_length_a     5.96527
_cell_length_b     9.07788
_cell_length_c     10.07650
_cell_angle_alpha  90.05904
_cell_angle_beta   96.37023
_cell_angle_gamma  107.38590
_cell_volume       517.18218
_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 0.25851 0.92586 0.81718 1.00000
  Tl2 Tl 0.20925 0.02688 0.15674 1.00000
  Tl3 Tl 0.54822 0.38552 0.69444 1.00000
  Tl4 Tl 0.46774 0.44888 0.36718 1.00000
  Tl5 Tl 0.62491 0.79687 0.10644 1.00000
  Tl6 Tl 0.55045 0.85704 0.49599 1.00000
  Tl7 Tl 0.39299 0.39003 0.99294 1.00000
  Tl8 Tl 0.14937 0.06452 0.51448 1.00000
  Tl9 Tl 0.11912 0.55188 0.65496 1.00000
  Tl10 Tl 0.03461 0.62557 0.23649 1.00000
  Tl11 Tl 0.85884 0.13432 0.79717 1.00000
  Tl12 Tl 0.81418 0.23365 0.18619 1.00000
  Sb1 Sb 0.69432 0.74438 0.78450 1.00000
  O1 O 0.03299 0.18514 0.02101 1.00000
  O2 O 0.14209 0.19554 0.32222 1.00000
  O3 O 0.35598 0.55908 0.15718 1.00000
  O4 O 0.24644 0.62484 0.44488 1.00000
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