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PrCu(CO3)2

Alexandria ALEX

Alex-ID: agm014648074 · Space group: C2/c (#15)

Basic Information

Formula
PrCu(CO3)2
Alex-ID
agm014648074
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
278.47
ų
Cell a
6.6950
Å
Cell b
6.6950
Å
Cell c
7.5832
Å
α angle
65.28
°
β angle
114.72
°
γ angle
94.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrCu(CO3)2
Pr
2.00 · 10.0%
Cu
2.00 · 10.0%
C
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.1893
eV/atom
Corrected total energy
-158.0680
eV
Raw total energy
-149.6406
eV

Electronic Structure

Indirect band gap
2.7479
eV
Direct band gap
2.7479
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1141
μB

Additional Information

Prototype ID

ABC2D6_559_spg15

Decomposition

PrCu(CO3)2

Computed at

2025-01-22 08:28:10

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: agm014648074).

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 agm014648074
data_agm014648074
_cell_length_a     6.69495
_cell_length_b     6.69495
_cell_length_c     7.58323
_cell_angle_alpha  65.28284
_cell_angle_beta   114.71716
_cell_angle_gamma  94.38791
_cell_volume       278.47171
_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 0.59299 0.59299 0.75000 1.00000
  Pr2 Pr 0.40701 0.40701 0.25000 1.00000
  Cu1 Cu 0.07151 0.07151 0.75000 1.00000
  Cu2 Cu 0.92849 0.92849 0.25000 1.00000
  C1 C 0.88958 0.36668 0.30409 1.00000
  C2 C 0.36668 0.88958 0.19591 1.00000
  C3 C 0.11042 0.63332 0.69591 1.00000
  C4 C 0.63332 0.11042 0.80409 1.00000
  O1 O 0.64232 0.92776 0.79309 1.00000
  O2 O 0.92776 0.64232 0.70691 1.00000
  O3 O 0.35768 0.07224 0.20691 1.00000
  O4 O 0.07224 0.35768 0.29309 1.00000
  O5 O 0.73838 0.14007 0.97969 1.00000
  O6 O 0.14007 0.73838 0.52031 1.00000
  O7 O 0.26162 0.85993 0.02031 1.00000
  O8 O 0.85993 0.26162 0.47969 1.00000
  O9 O 0.51694 0.28914 0.63512 1.00000
  O10 O 0.28914 0.51694 0.86488 1.00000
  O11 O 0.48306 0.71086 0.36488 1.00000
  O12 O 0.71086 0.48306 0.13512 1.00000
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