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PrCr2O2

Alexandria ALEX

Alex-ID: agm005223712 · Space group: I4_1/amd (#141)

Basic Information

Formula
PrCr2O2
Alex-ID
agm005223712
Elements
3
Sites
20
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
545.57
ų
Cell a
11.7079
Å
Cell b
11.7079
Å
Cell c
11.7079
Å
α angle
91.76
°
β angle
91.76
°
γ angle
159.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrCr2O2
Pr
4.00 · 20.0%
Cr
8.00 · 40.0%
O
8.00 · 40.0%

Energy & Stability

Energy above hull
1.1069
eV/atom
Formation energy
-1.1766
eV/atom
Corrected total energy
-159.3213
eV
Raw total energy
-137.5990
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
9.3939
Total magnetisation
34.8974
μB

Additional Information

Prototype ID

AB2C2_5873_spg141

Decomposition

PrCrO3 Pr2O3 Cr

Computed at

2024-10-12 21:09:05

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: agm005223712).

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 agm005223712
data_agm005223712
_cell_length_a     11.70789
_cell_length_b     11.70789
_cell_length_c     11.70789
_cell_angle_alpha  91.76235
_cell_angle_beta   91.76235
_cell_angle_gamma  159.79987
_cell_volume       545.56875
_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 0.25000 1.00000
  Pr2 Pr 0.87500 0.62500 0.75000 1.00000
  Pr3 Pr 0.37500 0.12500 0.25000 1.00000
  Pr4 Pr 0.87500 0.12500 0.75000 1.00000
  Cr1 Cr 0.47471 0.07432 0.59961 1.00000
  Cr2 Cr 0.47471 0.87510 0.40039 1.00000
  Cr3 Cr 0.62510 0.72471 0.90039 1.00000
  Cr4 Cr 0.27529 0.37490 0.09961 1.00000
  Cr5 Cr 0.27529 0.17568 0.90039 1.00000
  Cr6 Cr 0.82432 0.72471 0.09961 1.00000
  Cr7 Cr 0.12490 0.52529 0.59961 1.00000
  Cr8 Cr 0.92568 0.52529 0.40039 1.00000
  O1 O 0.77247 0.66656 0.89409 1.00000
  O2 O 0.77247 0.87837 0.10591 1.00000
  O3 O 0.62837 0.02247 0.60591 1.00000
  O4 O 0.97753 0.37163 0.39409 1.00000
  O5 O 0.97753 0.58344 0.60591 1.00000
  O6 O 0.41656 0.02247 0.39409 1.00000
  O7 O 0.12163 0.22753 0.89409 1.00000
  O8 O 0.33344 0.22753 0.10591 1.00000
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