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ScPa(CoO3)2

Alexandria ALEX

Alex-ID: agm004952001 · Space group: R3 (#146)

Basic Information

Formula
ScPa(CoO3)2
Alex-ID
agm004952001
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
123.14
ų
Cell a
5.3967
Å
Cell b
5.4102
Å
Cell c
5.7885
Å
α angle
62.49
°
β angle
61.93
°
γ angle
59.80
°

Composition

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

Energy & Stability

Energy above hull
0.0406
eV/atom
Formation energy
-2.9084
eV/atom
Corrected total energy
-88.9110
eV
Raw total energy
-80.9492
eV

Electronic Structure

Indirect band gap
2.2626
eV
Direct band gap
2.3010
eV
DOS at Fermi level
0.0000
Total magnetisation
5.9359
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

ScPaO4 CoO

Computed at

2022-07-31 04:55:39.079663

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: agm004952001).

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 agm004952001
data_agm004952001
_cell_length_a     5.39665
_cell_length_b     5.41021
_cell_length_c     5.78849
_cell_angle_alpha  62.49357
_cell_angle_beta   61.92795
_cell_angle_gamma  59.79681
_cell_volume       123.13658
_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
  Sc1 Sc 0.31294 0.31281 0.05711 1.00000
  Pa1 Pa 0.81409 0.81424 0.55676 1.00000
  Co1 Co 0.52204 0.51909 0.43582 1.00000
  Co2 Co 0.01648 0.02673 0.93838 1.00000
  O1 O 0.61190 0.21972 0.24981 1.00000
  O2 O 0.22297 0.91685 0.25542 1.00000
  O3 O 0.91380 0.60577 0.25517 1.00000
  O4 O 0.40207 0.71948 0.76037 1.00000
  O5 O 0.71991 0.12401 0.75347 1.00000
  O6 O 0.12540 0.40290 0.75289 1.00000
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