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PrEr3V4O12

Alexandria ALEX

Alex-ID: agm011669488 · Space group: Pm (#6)

Basic Information

Formula
PrEr3V4O12
Alex-ID
agm011669488
Elements
4
Sites
20
Space group
Pm (#6)
Crystal system
monoclinic
Volume
235.94
ų
Cell a
7.6782
Å
Cell b
5.3476
Å
Cell c
5.7462
Å
α angle
89.91
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrEr3V4O12
Pr
1.00 · 5.0%
Er
3.00 · 15.0%
V
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0082
eV/atom
Formation energy
-3.2630
eV/atom
Corrected total energy
-179.7063
eV
Raw total energy
-164.5508
eV

Electronic Structure

Indirect band gap
1.4932
eV
Direct band gap
1.5167
eV
DOS at Fermi level
-0.0001
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

AB3C4D12_86_spg1

Decomposition

ErVO3 PrVO3

Computed at

2024-04-08 10:27:59

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: agm011669488).

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 agm011669488
data_agm011669488
_cell_length_a     7.67822
_cell_length_b     5.34763
_cell_length_c     5.74617
_cell_angle_alpha  89.90625
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       235.93919
_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
  Pr1 Pr 0.00000 0.51767 0.56351 1.00000
  Er1 Er 0.00000 0.97826 0.06984 1.00000
  Er2 Er 0.50000 0.47947 0.42604 1.00000
  Er3 Er 0.50000 0.01977 0.93169 1.00000
  V1 V 0.25447 0.99887 0.49983 1.00000
  V2 V 0.74688 0.50158 0.99950 1.00000
  V3 V 0.74553 0.99887 0.49983 1.00000
  V4 V 0.25312 0.50158 0.99950 1.00000
  O1 O 0.31491 0.19865 0.19038 1.00000
  O2 O 0.68764 0.30494 0.68698 1.00000
  O3 O 0.80638 0.81168 0.81720 1.00000
  O4 O 0.19992 0.70082 0.30175 1.00000
  O5 O 0.19362 0.81168 0.81720 1.00000
  O6 O 0.80008 0.70082 0.30175 1.00000
  O7 O 0.68509 0.19865 0.19038 1.00000
  O8 O 0.31236 0.30494 0.68698 1.00000
  O9 O 0.00000 0.37864 0.96830 1.00000
  O10 O 0.00000 0.09557 0.45076 1.00000
  O11 O 0.50000 0.62250 0.04644 1.00000
  O12 O 0.50000 0.87505 0.55212 1.00000
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