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Pr2CO5

Alexandria ALEX

Alex-ID: agm078098085 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Pr2CO5
Alex-ID
agm078098085
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
226.95
ų
Cell a
4.0998
Å
Cell b
4.0998
Å
Cell c
15.8914
Å
α angle
90.00
°
β angle
90.00
°
γ angle
121.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2CO5
Pr
4.00 · 25.0%
C
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.1694
eV/atom
Corrected total energy
-137.8767
eV
Raw total energy
-130.8538
eV

Electronic Structure

Indirect band gap
4.0006
eV
Direct band gap
4.0006
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_131_spg63

Decomposition

Pr2CO5

Computed at

2025-01-09 01:08:35

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: agm078098085).

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 agm078098085
data_agm078098085
_cell_length_a     4.09978
_cell_length_b     4.09978
_cell_length_c     15.89139
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  121.82636
_cell_volume       226.94612
_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 0.16455 0.83545 0.59477 1.00000
  Pr2 Pr 0.83545 0.16455 0.40523 1.00000
  Pr3 Pr 0.16455 0.83545 0.90523 1.00000
  Pr4 Pr 0.83545 0.16455 0.09477 1.00000
  C1 C 0.42851 0.57149 0.75000 1.00000
  C2 C 0.57149 0.42851 0.25000 1.00000
  O1 O 0.83528 0.16472 0.55768 1.00000
  O2 O 0.16472 0.83528 0.44232 1.00000
  O3 O 0.83528 0.16472 0.94232 1.00000
  O4 O 0.16472 0.83528 0.05768 1.00000
  O5 O 0.51458 0.48542 0.67774 1.00000
  O6 O 0.48542 0.51458 0.32226 1.00000
  O7 O 0.51458 0.48542 0.82226 1.00000
  O8 O 0.48542 0.51458 0.17774 1.00000
  O9 O 0.24918 0.75082 0.75000 1.00000
  O10 O 0.75082 0.24918 0.25000 1.00000
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