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PrV2ZnO6

Alexandria ALEX

Alex-ID: agm005286092 · Space group: Pc (#7)

Basic Information

Formula
PrV2ZnO6
Alex-ID
agm005286092
Elements
4
Sites
20
Space group
Pc (#7)
Crystal system
monoclinic
Volume
235.30
ų
Cell a
5.6447
Å
Cell b
5.4015
Å
Cell c
9.4166
Å
α angle
55.04
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrV2ZnO6
Pr
2.00 · 10.0%
V
4.00 · 20.0%
Zn
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0928
eV/atom
Formation energy
-2.6406
eV/atom
Corrected total energy
-160.9101
eV
Raw total energy
-145.7546
eV

Electronic Structure

Indirect band gap
1.1197
eV
Direct band gap
1.1886
eV
DOS at Fermi level
-0.0081
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC2D6_3_spg59

Decomposition

V2ZnO4 PrVO3 PrVO4 ZnO

Computed at

2023-05-08 13:17:23.128823

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: agm005286092).

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 agm005286092
data_agm005286092
_cell_length_a     5.64472
_cell_length_b     5.40150
_cell_length_c     9.41656
_cell_angle_alpha  55.03977
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       235.30126
_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 0.80446 0.26546 0.74981 1.00000
  Pr2 Pr 0.19554 0.26546 0.24981 1.00000
  V1 V 0.27102 0.00380 0.99889 1.00000
  V2 V 0.27553 0.49820 0.50224 1.00000
  V3 V 0.72898 0.00380 0.49889 1.00000
  V4 V 0.72447 0.49820 0.00224 1.00000
  Zn1 Zn 0.15444 0.77217 0.74786 1.00000
  Zn2 Zn 0.84556 0.77217 0.24786 1.00000
  O1 O 0.24536 0.82952 0.25220 1.00000
  O2 O 0.55183 0.24238 0.95700 1.00000
  O3 O 0.52639 0.64993 0.54278 1.00000
  O4 O 0.04722 0.74787 0.55194 1.00000
  O5 O 0.04702 0.36165 0.94854 1.00000
  O6 O 0.77487 0.12904 0.24872 1.00000
  O7 O 0.75464 0.82952 0.75220 1.00000
  O8 O 0.47361 0.64993 0.04278 1.00000
  O9 O 0.44817 0.24238 0.45700 1.00000
  O10 O 0.95278 0.74787 0.05194 1.00000
  O11 O 0.95298 0.36165 0.44854 1.00000
  O12 O 0.22513 0.12904 0.74872 1.00000
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