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NaPr2(CoO3)2

Alexandria ALEX

Alex-ID: agm004572063 · Space group: R-3m (#166)

Basic Information

Formula
NaPr2(CoO3)2
Alex-ID
agm004572063
Elements
4
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
171.38
ų
Cell a
5.8207
Å
Cell b
5.8207
Å
Cell c
6.7386
Å
α angle
64.41
°
β angle
64.41
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaPr2(CoO3)2
Na
1.00 · 9.1%
Pr
2.00 · 18.2%
Co
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.4298
eV/atom
Formation energy
-2.0791
eV/atom
Corrected total energy
-77.7542
eV
Raw total energy
-69.7925
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1278
Total magnetisation
7.0000
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

NaCoO2 Pr2O3 CoO

Computed at

2022-06-24 17:52:55.974400

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: agm004572063).

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 agm004572063
data_agm004572063
_cell_length_a     5.82073
_cell_length_b     5.82073
_cell_length_c     6.73863
_cell_angle_alpha  64.41226
_cell_angle_beta   64.41226
_cell_angle_gamma  60.00000
_cell_volume       171.38061
_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
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.80266 0.80266 0.59203 1.00000
  Pr2 Pr 0.19734 0.19734 0.40797 1.00000
  Co1 Co 0.42020 0.42020 0.73940 1.00000
  Co2 Co 0.57980 0.57980 0.26060 1.00000
  O1 O 0.74358 0.74358 0.29870 1.00000
  O2 O 0.21413 0.74358 0.29870 1.00000
  O3 O 0.74358 0.21413 0.29870 1.00000
  O4 O 0.25642 0.78587 0.70130 1.00000
  O5 O 0.78587 0.25642 0.70130 1.00000
  O6 O 0.25642 0.25642 0.70130 1.00000
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