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ThVO5

Alexandria ALEX

Alex-ID: agm005741585 · Space group: C2/c (#15)

Basic Information

Formula
ThVO5
Alex-ID
agm005741585
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
284.89
ų
Cell a
6.1798
Å
Cell b
6.1798
Å
Cell c
8.5044
Å
α angle
109.34
°
β angle
109.35
°
γ angle
92.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThVO5
Th
2.00 · 14.3%
V
2.00 · 14.3%
O
10.00 · 71.4%

Energy & Stability

Energy above hull
0.1842
eV/atom
Formation energy
-2.8875
eV/atom
Corrected total energy
-123.0885
eV
Raw total energy
-112.7016
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
13.4277
Total magnetisation
0.8586
μB

Additional Information

Prototype ID

ABC5_258_spg15

Decomposition

ThV2O7 O2 ThO2

Computed at

2023-07-14 21:12:03.436649

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: agm005741585).

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 agm005741585
data_agm005741585
_cell_length_a     6.17981
_cell_length_b     6.17982
_cell_length_c     8.50439
_cell_angle_alpha  109.34269
_cell_angle_beta   109.35051
_cell_angle_gamma  92.42453
_cell_volume       284.89091
_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 0.50000 0.00000 0.00000 1.00000
  Th2 Th 0.50000 0.00000 0.50000 1.00000
  V1 V 0.86542 0.63462 0.25005 1.00000
  V2 V 0.13458 0.36538 0.74996 1.00000
  O1 O 0.76133 0.76570 0.09324 1.00000
  O2 O 0.16541 0.71684 0.35431 1.00000
  O3 O 0.44639 0.05353 0.24997 1.00000
  O4 O 0.73440 0.73876 0.40687 1.00000
  O5 O 0.26560 0.26124 0.59313 1.00000
  O6 O 0.78307 0.33466 0.14575 1.00000
  O7 O 0.21693 0.66534 0.85425 1.00000
  O8 O 0.55361 0.94647 0.75003 1.00000
  O9 O 0.83459 0.28316 0.64569 1.00000
  O10 O 0.23867 0.23430 0.90676 1.00000
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