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TlVO3

Alexandria ALEX

Alex-ID: agm080621486 · Space group: P1 (#1)

Basic Information

Formula
TlVO3
Alex-ID
agm080621486
Elements
3
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
421.09
ų
Cell a
7.4729
Å
Cell b
7.7748
Å
Cell c
7.9163
Å
α angle
94.62
°
β angle
90.27
°
γ angle
113.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlVO3
Tl
4.00 · 20.0%
V
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0259
eV/atom
Formation energy
-2.0055
eV/atom
Corrected total energy
-145.5477
eV
Raw total energy
-130.3922
eV

Electronic Structure

Indirect band gap
2.3883
eV
Direct band gap
2.4156
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_10848_spg1

Decomposition

TlVO3

Computed at

2025-03-14 07:41:36

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: agm080621486).

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 agm080621486
data_agm080621486
_cell_length_a     7.47288
_cell_length_b     7.77480
_cell_length_c     7.91634
_cell_angle_alpha  94.62480
_cell_angle_beta   90.27180
_cell_angle_gamma  113.18317
_cell_volume       421.09005
_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 0.48116 0.58693 0.92048 1.00000
  Tl2 Tl 0.14677 0.23650 0.21789 1.00000
  Tl3 Tl 0.50522 0.91908 0.45043 1.00000
  Tl4 Tl 0.86594 0.33106 0.74556 1.00000
  V1 V 0.65874 0.47067 0.36693 1.00000
  V2 V 0.99024 0.86157 0.52325 1.00000
  V3 V 0.33235 0.00143 0.86960 1.00000
  V4 V 0.03428 0.65550 0.10651 1.00000
  O1 O 0.49941 0.52286 0.24773 1.00000
  O2 O 0.17390 0.87963 0.67980 1.00000
  O3 O 0.56188 0.03635 0.81273 1.00000
  O4 O 0.86028 0.47317 0.25272 1.00000
  O5 O 0.54439 0.26112 0.44682 1.00000
  O6 O 0.86839 0.66075 0.96953 1.00000
  O7 O 0.07718 0.83326 0.32450 1.00000
  O8 O 0.31677 0.20928 0.92400 1.00000
  O9 O 0.76773 0.65997 0.54217 1.00000
  O10 O 0.26545 0.86052 0.04350 1.00000
  O11 O 0.11117 0.48791 0.02246 1.00000
  O12 O 0.93877 0.05244 0.53342 1.00000
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