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HEAS Data Platform · Materials Science Database

YbCoO3

Alexandria ALEX

Alex-ID: agm002228461 · Space group: Cmcm (#63)

Basic Information

Formula
YbCoO3
Alex-ID
agm002228461
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
98.33
ų
Cell a
2.9376
Å
Cell b
4.9964
Å
Cell c
7.0303
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YbCoO3
Yb
2.00 · 20.0%
Co
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0284
eV/atom
Formation energy
-2.2450
eV/atom
Corrected total energy
-69.4984
eV
Raw total energy
-61.5366
eV

Electronic Structure

Indirect band gap
0.1170
eV
Direct band gap
0.2818
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC3_11_spg63

Decomposition

Yb2O3 YbO6 Co3O4

Computed at

2018-07-12 18:51:13

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: agm002228461).

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 agm002228461
data_agm002228461
_cell_length_a     2.93760
_cell_length_b     4.99641
_cell_length_c     7.03028
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.65611
_cell_volume       98.32609
_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
  Yb1 Yb 0.24967 0.49903 0.75000 1.00000
  Yb2 Yb 0.75033 0.50097 0.25000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.00000 0.00000 0.50000 1.00000
  O1 O 0.62436 0.25298 0.54675 1.00000
  O2 O 0.37564 0.74702 0.45325 1.00000
  O3 O 0.37564 0.74702 0.04675 1.00000
  O4 O 0.62436 0.25298 0.95325 1.00000
  O5 O 0.94029 0.86888 0.75000 1.00000
  O6 O 0.05971 0.13112 0.25000 1.00000
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