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Pr(CO3)2

Alexandria ALEX

Alex-ID: agm005686874 · Space group: C2/c (#15)

Basic Information

Formula
Pr(CO3)2
Alex-ID
agm005686874
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
227.24
ų
Cell a
6.9630
Å
Cell b
6.5153
Å
Cell c
6.5153
Å
α angle
72.53
°
β angle
61.49
°
γ angle
61.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(CO3)2
Pr
2.00 · 11.1%
C
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0145
eV/atom
Formation energy
-2.3310
eV/atom
Corrected total energy
-147.9197
eV
Raw total energy
-139.4923
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0256
eV
DOS at Fermi level
6.4091
Total magnetisation
2.0338
μB

Additional Information

Prototype ID

AB2C6_773_spg15

Decomposition

PrCO4 CO2

Computed at

2023-07-06 14:20:18.268057

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: agm005686874).

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 agm005686874
data_agm005686874
_cell_length_a     6.96296
_cell_length_b     6.51533
_cell_length_c     6.51533
_cell_angle_alpha  72.53238
_cell_angle_beta   61.49336
_cell_angle_gamma  61.49336
_cell_volume       227.24414
_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 0.25000 0.18773 0.81227 1.00000
  Pr2 Pr 0.75000 0.81227 0.18773 1.00000
  C1 C 0.36278 0.67043 0.78141 1.00000
  C2 C 0.13722 0.21859 0.32957 1.00000
  C3 C 0.63722 0.32957 0.21859 1.00000
  C4 C 0.86278 0.78141 0.67043 1.00000
  O1 O 0.48324 0.77962 0.60725 1.00000
  O2 O 0.01676 0.39275 0.22038 1.00000
  O3 O 0.51676 0.22038 0.39275 1.00000
  O4 O 0.98324 0.60725 0.77962 1.00000
  O5 O 0.92656 0.79211 0.45061 1.00000
  O6 O 0.57344 0.54939 0.20789 1.00000
  O7 O 0.07344 0.20789 0.54939 1.00000
  O8 O 0.42656 0.45061 0.79211 1.00000
  O9 O 0.17943 0.79467 0.94744 1.00000
  O10 O 0.32057 0.05256 0.20533 1.00000
  O11 O 0.82057 0.20533 0.05256 1.00000
  O12 O 0.67943 0.94744 0.79467 1.00000
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