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PrCrO4

Alexandria ALEX

Alex-ID: agm002229062 · Space group: Fddd (#70)

Basic Information

Formula
PrCrO4
Alex-ID
agm002229062
Elements
3
Sites
12
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
180.44
ų
Cell a
6.1527
Å
Cell b
6.1526
Å
Cell c
6.2299
Å
α angle
105.97
°
β angle
105.97
°
γ angle
116.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrCrO4
Pr
2.00 · 16.7%
Cr
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.7371
eV/atom
Corrected total energy
-101.3257
eV
Raw total energy
-91.6814
eV

Electronic Structure

Indirect band gap
0.7302
eV
Direct band gap
0.7334
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC4_19_spg141

Decomposition

PrCrO4

Computed at

2018-07-20 23:28:42

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: agm002229062).

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 agm002229062
data_agm002229062
_cell_length_a     6.15266
_cell_length_b     6.15265
_cell_length_c     6.22985
_cell_angle_alpha  105.96860
_cell_angle_beta   105.96875
_cell_angle_gamma  116.28829
_cell_volume       180.44399
_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 0.87500 0.12500 0.75000 1.00000
  Pr2 Pr 0.12500 0.87500 0.25000 1.00000
  Cr1 Cr 0.62500 0.37499 0.25000 1.00000
  Cr2 Cr 0.37500 0.62500 0.75000 1.00000
  O1 O 0.19361 0.63151 0.91684 1.00000
  O2 O 0.63151 0.19361 0.41684 1.00000
  O3 O 0.27677 0.21466 0.08316 1.00000
  O4 O 0.21466 0.27677 0.58316 1.00000
  O5 O 0.36849 0.80639 0.58316 1.00000
  O6 O 0.80639 0.36849 0.08316 1.00000
  O7 O 0.78534 0.72324 0.41685 1.00000
  O8 O 0.72323 0.78534 0.91685 1.00000
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