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PmVO3

Alexandria ALEX

Alex-ID: agm005805044 · Space group: Pnma (#62)

Basic Information

Formula
PmVO3
Alex-ID
agm005805044
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
245.14
ų
Cell a
5.4545
Å
Cell b
5.7930
Å
Cell c
7.7583
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmVO3
Pm
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
-3.2300
eV/atom
Corrected total energy
-179.5748
eV
Raw total energy
-164.4193
eV

Electronic Structure

Indirect band gap
1.3927
eV
Direct band gap
1.4223
eV
DOS at Fermi level
-0.0002
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC3_4768_spg62

Decomposition

PmVO3

Computed at

2023-07-05 07:11:57.893861

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: agm005805044).

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 agm005805044
data_agm005805044
_cell_length_a     5.45448
_cell_length_b     5.79296
_cell_length_c     7.75825
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       245.14231
_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
  Pm1 Pm 0.98324 0.93669 0.75000 1.00000
  Pm2 Pm 0.48324 0.56331 0.25000 1.00000
  Pm3 Pm 0.51676 0.43669 0.75000 1.00000
  Pm4 Pm 0.01676 0.06331 0.25000 1.00000
  V1 V 0.50000 0.00000 0.00000 1.00000
  V2 V 0.50000 0.00000 0.50000 1.00000
  V3 V 0.00000 0.50000 0.00000 1.00000
  V4 V 0.00000 0.50000 0.50000 1.00000
  O1 O 0.60210 0.96407 0.25000 1.00000
  O2 O 0.89790 0.46407 0.25000 1.00000
  O3 O 0.10210 0.53593 0.75000 1.00000
  O4 O 0.39790 0.03593 0.75000 1.00000
  O5 O 0.70204 0.69424 0.55199 1.00000
  O6 O 0.70204 0.69424 0.94801 1.00000
  O7 O 0.79796 0.19424 0.55199 1.00000
  O8 O 0.79796 0.19424 0.94801 1.00000
  O9 O 0.20204 0.80576 0.44801 1.00000
  O10 O 0.20204 0.80576 0.05199 1.00000
  O11 O 0.29796 0.30576 0.05199 1.00000
  O12 O 0.29796 0.30576 0.44801 1.00000
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