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PrCrCuO6

Alexandria ALEX

Alex-ID: agm002177345 · Space group: P1 (#1)

Basic Information

Formula
PrCrCuO6
Alex-ID
agm002177345
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
136.32
ų
Cell a
4.4827
Å
Cell b
4.6472
Å
Cell c
7.0598
Å
α angle
91.89
°
β angle
104.10
°
γ angle
73.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrCrCuO6
Pr
1.00 · 11.1%
Cr
1.00 · 11.1%
O
6.00 · 66.7%
Cu
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1357
eV/atom
Formation energy
-1.9708
eV/atom
Corrected total energy
-66.0536
eV
Raw total energy
-59.8268
eV

Electronic Structure

Indirect band gap
0.6309
eV
Direct band gap
0.8246
eV
DOS at Fermi level
-0.2348
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_15_spg1

Decomposition

Cu5O6 Pr2Cr3O12 Pr(CuO2)2 CuO5

Computed at

2023-03-26 14:21:10.586212

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: agm002177345).

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 agm002177345
data_agm002177345
_cell_length_a     4.48267
_cell_length_b     4.64718
_cell_length_c     7.05980
_cell_angle_alpha  91.89092
_cell_angle_beta   104.09617
_cell_angle_gamma  73.03200
_cell_volume       136.31535
_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 0.18306 0.93623 0.76344 1.00000
  Cr1 Cr 0.51373 0.90418 0.32556 1.00000
  O1 O 0.19493 0.43749 0.84258 1.00000
  O2 O 0.72720 0.09696 0.46808 1.00000
  O3 O 0.35179 0.75140 0.46722 1.00000
  O4 O 0.21970 0.12755 0.14693 1.00000
  O5 O 0.74836 0.86594 0.88866 1.00000
  O6 O 0.74318 0.61796 0.22482 1.00000
  Cu1 Cu 0.97622 0.52252 0.03130 1.00000
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