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CePr3V4O12

Alexandria ALEX

Alex-ID: agm011665481 · Space group: Pm (#6)

Basic Information

Formula
CePr3V4O12
Alex-ID
agm011665481
Elements
4
Sites
20
Space group
Pm (#6)
Crystal system
monoclinic
Volume
249.96
ų
Cell a
7.8856
Å
Cell b
5.5087
Å
Cell c
5.7546
Å
α angle
90.73
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePr3V4O12
Ce
1.00 · 5.0%
Pr
3.00 · 15.0%
V
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0065
eV/atom
Formation energy
-3.1892
eV/atom
Corrected total energy
-180.0429
eV
Raw total energy
-164.8874
eV

Electronic Structure

Indirect band gap
0.0993
eV
Direct band gap
0.1150
eV
DOS at Fermi level
6.8642
Total magnetisation
9.0014
μB

Additional Information

Prototype ID

AB3C4D12_7_spg6

Decomposition

PrVO3 CeVO3

Computed at

2024-04-08 10:21:12

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: agm011665481).

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 agm011665481
data_agm011665481
_cell_length_a     7.88563
_cell_length_b     5.50868
_cell_length_c     5.75460
_cell_angle_alpha  90.72956
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       249.95578
_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
  Ce1 Ce 0.00000 0.51266 0.44189 1.00000
  Pr1 Pr 0.00000 0.98219 0.94045 1.00000
  Pr2 Pr 0.50000 0.48771 0.55435 1.00000
  Pr3 Pr 0.50000 0.01801 0.05901 1.00000
  V1 V 0.75060 0.00087 0.49992 1.00000
  V2 V 0.24876 0.49937 0.00103 1.00000
  V3 V 0.24940 0.00087 0.49992 1.00000
  V4 V 0.75124 0.49937 0.00103 1.00000
  O1 O 0.70181 0.20113 0.79639 1.00000
  O2 O 0.29730 0.29613 0.29940 1.00000
  O3 O 0.19918 0.79688 0.20595 1.00000
  O4 O 0.80351 0.70122 0.69784 1.00000
  O5 O 0.80082 0.79688 0.20595 1.00000
  O6 O 0.19649 0.70122 0.69784 1.00000
  O7 O 0.29819 0.20113 0.79639 1.00000
  O8 O 0.70270 0.29613 0.29940 1.00000
  O9 O 0.00000 0.40492 0.03444 1.00000
  O10 O 0.00000 0.10321 0.52698 1.00000
  O11 O 0.50000 0.59409 0.96905 1.00000
  O12 O 0.50000 0.90599 0.47277 1.00000
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