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PaFe(CoO3)2

Alexandria ALEX

Alex-ID: agm004953751 · Space group: R3 (#146)

Basic Information

Formula
PaFe(CoO3)2
Alex-ID
agm004953751
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
113.00
ų
Cell a
5.1953
Å
Cell b
5.1953
Å
Cell c
5.6894
Å
α angle
62.83
°
β angle
62.83
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaFe(CoO3)2
Pa
1.00 · 10.0%
Fe
1.00 · 10.0%
Co
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1637
eV/atom
Formation energy
-2.2443
eV/atom
Corrected total energy
-84.4010
eV
Raw total energy
-73.7062
eV

Electronic Structure

Indirect band gap
0.6418
eV
Direct band gap
0.7996
eV
DOS at Fermi level
-0.1480
Total magnetisation
7.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Fe2O3 Pa2CoO6 CoO

Computed at

2022-07-29 22:08:12.443424

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: agm004953751).

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 agm004953751
data_agm004953751
_cell_length_a     5.19528
_cell_length_b     5.19533
_cell_length_c     5.68938
_cell_angle_alpha  62.83191
_cell_angle_beta   62.83237
_cell_angle_gamma  60.00024
_cell_volume       113.00416
_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
  Pa1 Pa 0.31151 0.31151 0.06548 1.00000
  Fe1 Fe 0.82088 0.82087 0.53739 1.00000
  Co1 Co 0.50744 0.50744 0.47768 1.00000
  Co2 Co 0.01796 0.01797 0.94608 1.00000
  O1 O 0.62233 0.24056 0.26593 1.00000
  O2 O 0.24056 0.87121 0.26593 1.00000
  O3 O 0.87121 0.62233 0.26591 1.00000
  O4 O 0.43059 0.72009 0.73026 1.00000
  O5 O 0.72007 0.11905 0.73027 1.00000
  O6 O 0.11905 0.43058 0.73026 1.00000
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