Navigation

HEAS Data Platform · Materials Science Database

Pr3NpV4O12

Alexandria ALEX

Alex-ID: agm011665952 · Space group: Pm (#6)

Basic Information

Formula
Pr3NpV4O12
Alex-ID
agm011665952
Elements
4
Sites
20
Space group
Pm (#6)
Crystal system
monoclinic
Volume
249.38
ų
Cell a
7.8750
Å
Cell b
5.5012
Å
Cell c
5.7563
Å
α angle
90.05
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3NpV4O12
Pr
3.00 · 15.0%
Np
1.00 · 5.0%
V
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0347
eV/atom
Formation energy
-3.1049
eV/atom
Corrected total energy
-185.3635
eV
Raw total energy
-170.2080
eV

Electronic Structure

Indirect band gap
0.1477
eV
Direct band gap
0.1611
eV
DOS at Fermi level
4.6415
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

AB3C4D12_86_spg1

Decomposition

PrVO3 NpO2 V2O3 V

Computed at

2024-05-04 20:01:32.528315

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: agm011665952).

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 agm011665952
data_agm011665952
_cell_length_a     7.87501
_cell_length_b     5.50119
_cell_length_c     5.75634
_cell_angle_alpha  90.04839
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       249.37583
_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 0.50000 0.98400 0.05892 1.00000
  Pr2 Pr 0.00000 0.48829 0.44304 1.00000
  Pr3 Pr 0.00000 0.01472 0.94339 1.00000
  Np1 Np 0.50000 0.51047 0.56308 1.00000
  V1 V 0.74850 0.99986 0.50037 1.00000
  V2 V 0.25234 0.49862 0.99748 1.00000
  V3 V 0.25150 0.99986 0.50037 1.00000
  V4 V 0.74766 0.49862 0.99748 1.00000
  O1 O 0.79954 0.19922 0.20024 1.00000
  O2 O 0.20755 0.30224 0.69516 1.00000
  O3 O 0.30406 0.79684 0.79580 1.00000
  O4 O 0.69497 0.69567 0.30791 1.00000
  O5 O 0.69594 0.79684 0.79580 1.00000
  O6 O 0.30503 0.69567 0.30791 1.00000
  O7 O 0.20046 0.19922 0.20024 1.00000
  O8 O 0.79245 0.30224 0.69516 1.00000
  O9 O 0.50000 0.40259 0.96416 1.00000
  O10 O 0.50000 0.10982 0.47066 1.00000
  O11 O 0.00000 0.59491 0.03279 1.00000
  O12 O 0.00000 0.91028 0.53003 1.00000
Get direct link