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PrWBrO4

Alexandria ALEX

Alex-ID: agm005046751 · Space group: C2/m (#12)

Basic Information

Formula
PrWBrO4
Alex-ID
agm005046751
Elements
4
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
284.85
ų
Cell a
6.6414
Å
Cell b
6.6414
Å
Cell c
7.1863
Å
α angle
76.36
°
β angle
76.36
°
γ angle
69.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrWBrO4
Pr
2.00 · 14.3%
W
2.00 · 14.3%
Br
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0130
eV/atom
Formation energy
-2.5613
eV/atom
Corrected total energy
-114.3438
eV
Raw total energy
-100.0235
eV

Electronic Structure

Indirect band gap
2.6591
eV
Direct band gap
3.0079
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_173_spg12

Decomposition

Pr2W2O9 PrBr3 WO3

Computed at

2022-07-15 19:50:48.661020

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: agm005046751).

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 agm005046751
data_agm005046751
_cell_length_a     6.64137
_cell_length_b     6.64137
_cell_length_c     7.18632
_cell_angle_alpha  76.36141
_cell_angle_beta   76.36141
_cell_angle_gamma  69.76106
_cell_volume       284.85165
_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 0.23042 0.23042 0.87678 1.00000
  Pr2 Pr 0.76958 0.76958 0.12322 1.00000
  W1 W 0.63534 0.63534 0.73616 1.00000
  W2 W 0.36466 0.36466 0.26384 1.00000
  Br1 Br 0.01290 0.01290 0.24546 1.00000
  Br2 Br 0.98710 0.98710 0.75454 1.00000
  O1 O 0.29932 0.29932 0.52393 1.00000
  O2 O 0.70068 0.70068 0.47607 1.00000
  O3 O 0.11974 0.49082 0.15093 1.00000
  O4 O 0.53735 0.53735 0.20005 1.00000
  O5 O 0.50918 0.88026 0.84907 1.00000
  O6 O 0.49082 0.11974 0.15093 1.00000
  O7 O 0.46265 0.46265 0.79995 1.00000
  O8 O 0.88026 0.50918 0.84907 1.00000
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