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ThV2O6

Alexandria ALEX

Alex-ID: agm005235218 · Space group: P4_2/mnm (#136)

Alexandria Database API

Basic Information

Formula
ThV2O6
Alex-ID
agm005235218
Elements
3
Sites
18
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
225.04
ų
Cell a
4.8133
Å
Cell b
4.8133
Å
Cell c
9.7137
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThV2O6
Th
2.00 · 11.1%
V
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1293
eV/atom
Formation energy
-2.9653
eV/atom
Corrected total energy
-164.1921
eV
Raw total energy
-149.0367
eV

Electronic Structure

Indirect band gap
1.4071
eV
Direct band gap
1.4404
eV
DOS at Fermi level
-0.0002
Total magnetisation
3.9980
μB

Additional Information

Prototype ID

AB2C6_24_spg136

Decomposition

VO2 ThO2

Computed at

2023-05-07 18:50:01.687227

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: agm005235218).

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 agm005235218
data_agm005235218
_cell_length_a     4.81326
_cell_length_b     4.81326
_cell_length_c     9.71367
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       225.04126
_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
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.50000 0.50000 0.50000 1.00000
  V1 V 0.00000 0.00000 0.33817 1.00000
  V2 V 0.00000 0.00000 0.66183 1.00000
  V3 V 0.50000 0.50000 0.83817 1.00000
  V4 V 0.50000 0.50000 0.16183 1.00000
  O1 O 0.32574 0.32574 0.00000 1.00000
  O2 O 0.67426 0.67426 0.00000 1.00000
  O3 O 0.17426 0.82574 0.50000 1.00000
  O4 O 0.82574 0.17426 0.50000 1.00000
  O5 O 0.27460 0.27460 0.31570 1.00000
  O6 O 0.72540 0.72540 0.68430 1.00000
  O7 O 0.72540 0.72540 0.31570 1.00000
  O8 O 0.22540 0.77460 0.81570 1.00000
  O9 O 0.22540 0.77460 0.18430 1.00000
  O10 O 0.27460 0.27460 0.68430 1.00000
  O11 O 0.77460 0.22540 0.18430 1.00000
  O12 O 0.77460 0.22540 0.81570 1.00000
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