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Pr5(CoO6)2

Alexandria ALEX

Alex-ID: agm005682667 · Space group: C2/m (#12)

Basic Information

Formula
Pr5(CoO6)2
Alex-ID
agm005682667
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
274.35
ų
Cell a
5.9386
Å
Cell b
7.0162
Å
Cell c
7.6050
Å
α angle
105.49
°
β angle
90.00
°
γ angle
115.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5(CoO6)2
Pr
5.00 · 26.3%
Co
2.00 · 10.5%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0373
eV/atom
Formation energy
-2.8607
eV/atom
Corrected total energy
-152.0184
eV
Raw total energy
-139.8429
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0303
eV
DOS at Fermi level
4.8693
Total magnetisation
3.0203
μB

Additional Information

Prototype ID

A2B5C12_285_spg12

Decomposition

Pr3CoO6 Co3O4 PrO2

Computed at

2023-06-26 01:59:41.857336

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: agm005682667).

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 agm005682667
data_agm005682667
_cell_length_a     5.93861
_cell_length_b     7.01620
_cell_length_c     7.60498
_cell_angle_alpha  105.48690
_cell_angle_beta   90.00000
_cell_angle_gamma  115.03720
_cell_volume       274.34623
_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 0.30972 0.61944 0.64651 1.00000
  Pr2 Pr 0.30639 0.61277 0.16160 1.00000
  Pr3 Pr 0.00000 0.00000 0.50000 1.00000
  Pr4 Pr 0.69361 0.38723 0.83840 1.00000
  Pr5 Pr 0.69028 0.38056 0.35349 1.00000
  Co1 Co 0.75744 0.00000 0.00000 1.00000
  Co2 Co 0.24256 0.00000 0.00000 1.00000
  O1 O 0.00091 0.00181 0.16208 1.00000
  O2 O 0.10260 0.69426 0.92554 1.00000
  O3 O 0.59166 0.69426 0.92554 1.00000
  O4 O 0.09551 0.69204 0.42045 1.00000
  O5 O 0.59653 0.69204 0.42045 1.00000
  O6 O 0.50085 0.00169 0.83648 1.00000
  O7 O 0.49915 0.99831 0.16352 1.00000
  O8 O 0.90449 0.30796 0.57955 1.00000
  O9 O 0.40347 0.30796 0.57955 1.00000
  O10 O 0.89740 0.30574 0.07446 1.00000
  O11 O 0.40834 0.30574 0.07446 1.00000
  O12 O 0.99909 0.99819 0.83792 1.00000
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