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PrVBrO4

Alexandria ALEX

Alex-ID: agm005046901 · Space group: C2/m (#12)

Basic Information

Formula
PrVBrO4
Alex-ID
agm005046901
Elements
4
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
272.79
ų
Cell a
6.8927
Å
Cell b
6.8927
Å
Cell c
7.0009
Å
α angle
79.29
°
β angle
79.29
°
γ angle
57.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrVBrO4
Pr
2.00 · 14.3%
V
2.00 · 14.3%
Br
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1196
eV/atom
Formation energy
-2.5876
eV/atom
Corrected total energy
-107.0432
eV
Raw total energy
-98.0609
eV

Electronic Structure

Indirect band gap
1.2926
eV
Direct band gap
1.4081
eV
DOS at Fermi level
-0.0014
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_544_spg12

Decomposition

PrVO4 Br

Computed at

2022-07-16 09:31:02.626333

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: agm005046901).

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 agm005046901
data_agm005046901
_cell_length_a     6.89265
_cell_length_b     6.89265
_cell_length_c     7.00095
_cell_angle_alpha  79.29384
_cell_angle_beta   79.29384
_cell_angle_gamma  57.04964
_cell_volume       272.79341
_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 0.29383 0.29383 0.83205 1.00000
  Pr2 Pr 0.70617 0.70617 0.16795 1.00000
  V1 V 0.63301 0.63301 0.74352 1.00000
  V2 V 0.36699 0.36699 0.25648 1.00000
  Br1 Br 0.01943 0.01943 0.33196 1.00000
  Br2 Br 0.98057 0.98057 0.66804 1.00000
  O1 O 0.29762 0.29762 0.49596 1.00000
  O2 O 0.70238 0.70238 0.50404 1.00000
  O3 O 0.11799 0.52972 0.12385 1.00000
  O4 O 0.51015 0.51015 0.23901 1.00000
  O5 O 0.47028 0.88201 0.87615 1.00000
  O6 O 0.52972 0.11799 0.12385 1.00000
  O7 O 0.48985 0.48985 0.76099 1.00000
  O8 O 0.88201 0.47028 0.87615 1.00000
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