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PrCr2O6

Alexandria ALEX

Alex-ID: agm005523948 · Space group: Pc (#7)

Basic Information

Formula
PrCr2O6
Alex-ID
agm005523948
Elements
3
Sites
18
Space group
Pc (#7)
Crystal system
monoclinic
Volume
217.51
ų
Cell a
5.3957
Å
Cell b
5.3463
Å
Cell c
9.2348
Å
α angle
54.74
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrCr2O6
Pr
2.00 · 11.1%
Cr
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2415
eV/atom
Formation energy
-2.2756
eV/atom
Corrected total energy
-148.5205
eV
Raw total energy
-132.0411
eV

Electronic Structure

Indirect band gap
0.1779
eV
Direct band gap
0.3567
eV
DOS at Fermi level
0.3926
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB2C6_3492_spg1

Decomposition

PrCrO4 Pr2Cr3O12 Cr2O3

Computed at

2023-08-12 10:08:50

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: agm005523948).

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 agm005523948
data_agm005523948
_cell_length_a     5.39566
_cell_length_b     5.34631
_cell_length_c     9.23478
_cell_angle_alpha  54.73652
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       217.51252
_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 0.29032 0.23840 0.74994 1.00000
  Pr2 Pr 0.70968 0.23840 0.24996 1.00000
  Cr1 Cr 0.75999 0.97908 0.99772 1.00000
  Cr2 Cr 0.76501 0.47529 0.50433 1.00000
  Cr3 Cr 0.24001 0.97908 0.49772 1.00000
  Cr4 Cr 0.23499 0.47529 0.00433 1.00000
  O1 O 0.76085 0.70651 0.24185 1.00000
  O2 O 0.02905 0.81560 0.96568 1.00000
  O3 O 0.03043 0.24659 0.53313 1.00000
  O4 O 0.52527 0.20545 0.53011 1.00000
  O5 O 0.52635 0.76510 0.97104 1.00000
  O6 O 0.25504 0.30717 0.25643 1.00000
  O7 O 0.23915 0.70651 0.74185 1.00000
  O8 O 0.96957 0.24659 0.03313 1.00000
  O9 O 0.97095 0.81560 0.46568 1.00000
  O10 O 0.47473 0.20545 0.03011 1.00000
  O11 O 0.47365 0.76510 0.47104 1.00000
  O12 O 0.74496 0.30717 0.75643 1.00000
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