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Tl2V2O7

Alexandria ALEX

Alex-ID: agm005572292 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula
Tl2V2O7
Alex-ID
agm005572292
Elements
3
Sites
22
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
271.98
ų
Cell a
7.2725
Å
Cell b
7.2725
Å
Cell c
7.2725
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2V2O7
Tl
4.00 · 18.2%
V
4.00 · 18.2%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.1229
eV/atom
Formation energy
-1.7981
eV/atom
Corrected total energy
-154.9135
eV
Raw total energy
-138.3535
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0085
Total magnetisation
0.5228
μB

Additional Information

Prototype ID

A2B2C7_0_spg227

Decomposition

Tl2O3 Tl3V5O14 TlV3O9

Computed at

2023-06-04 22:08:25.009573

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: agm005572292).

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 agm005572292
data_agm005572292
_cell_length_a     7.27253
_cell_length_b     7.27253
_cell_length_c     7.27253
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       271.98296
_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 0.62500 0.62500 0.62500 1.00000
  Tl2 Tl 0.62500 0.62500 0.12500 1.00000
  Tl3 Tl 0.62500 0.12500 0.62500 1.00000
  Tl4 Tl 0.12500 0.62500 0.62500 1.00000
  V1 V 0.62500 0.12500 0.12500 1.00000
  V2 V 0.12500 0.62500 0.12500 1.00000
  V3 V 0.12500 0.12500 0.62500 1.00000
  V4 V 0.12500 0.12500 0.12500 1.00000
  O1 O 0.18591 0.18591 0.81409 1.00000
  O2 O 0.18591 0.81409 0.18591 1.00000
  O3 O 0.43591 0.06409 0.43591 1.00000
  O4 O 0.43591 0.43591 0.06409 1.00000
  O5 O 0.75000 0.75000 0.75000 1.00000
  O6 O 0.81409 0.18591 0.18591 1.00000
  O7 O 0.43591 0.06409 0.06409 1.00000
  O8 O 0.06409 0.43591 0.43591 1.00000
  O9 O 0.06409 0.06409 0.43591 1.00000
  O10 O 0.06409 0.43591 0.06409 1.00000
  O11 O 0.18591 0.81409 0.81409 1.00000
  O12 O 0.50000 0.50000 0.50000 1.00000
  O13 O 0.81409 0.18591 0.81409 1.00000
  O14 O 0.81409 0.81409 0.18591 1.00000
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