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AcVO3

Alexandria ALEX

Alex-ID: agm005759074 · Space group: Imma (#74)

Basic Information

Formula
AcVO3
Alex-ID
agm005759074
Elements
3
Sites
20
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
262.78
ų
Cell a
5.7244
Å
Cell b
5.7244
Å
Cell c
9.9438
Å
α angle
73.15
°
β angle
73.15
°
γ angle
58.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcVO3
Ac
4.00 · 20.0%
V
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.2367
eV/atom
Corrected total energy
-177.1408
eV
Raw total energy
-161.9853
eV

Electronic Structure

Indirect band gap
1.4326
eV
Direct band gap
1.4326
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC3_782_spg74

Decomposition

AcVO3

Computed at

2023-07-05 07:18:27.912663

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: agm005759074).

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 agm005759074
data_agm005759074
_cell_length_a     5.72438
_cell_length_b     5.72438
_cell_length_c     9.94380
_cell_angle_alpha  73.14875
_cell_angle_beta   73.14875
_cell_angle_gamma  58.78068
_cell_volume       262.78300
_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
  Ac1 Ac 0.87616 0.37657 0.87318 1.00000
  Ac2 Ac 0.62343 0.12384 0.62682 1.00000
  Ac3 Ac 0.12384 0.62343 0.12682 1.00000
  Ac4 Ac 0.37657 0.87616 0.37318 1.00000
  V1 V 0.00000 0.50000 0.50000 1.00000
  V2 V 0.50000 0.00000 0.00000 1.00000
  V3 V 0.75014 0.24986 0.25000 1.00000
  V4 V 0.24986 0.75014 0.75000 1.00000
  O1 O 0.85413 0.85478 0.85747 1.00000
  O2 O 0.14522 0.14587 0.64253 1.00000
  O3 O 0.14587 0.14522 0.14253 1.00000
  O4 O 0.85478 0.85413 0.35747 1.00000
  O5 O 0.64556 0.64584 0.64239 1.00000
  O6 O 0.35416 0.35444 0.85761 1.00000
  O7 O 0.35444 0.35416 0.35761 1.00000
  O8 O 0.64584 0.64556 0.14239 1.00000
  O9 O 0.33939 0.83921 0.90701 1.00000
  O10 O 0.16079 0.66061 0.59299 1.00000
  O11 O 0.83921 0.33939 0.40701 1.00000
  O12 O 0.66061 0.16079 0.09299 1.00000
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