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ZrCoO3

Alexandria ALEX

Alex-ID: agm005913601 · Space group: R3c (#161)

Basic Information

Formula
ZrCoO3
Alex-ID
agm005913601
Elements
3
Sites
10
Space group
R3c (#161)
Crystal system
trigonal
Volume
119.88
ų
Cell a
5.7457
Å
Cell b
5.3430
Å
Cell c
5.3439
Å
α angle
119.99
°
β angle
117.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrCoO3
Zr
2.00 · 20.0%
Co
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0481
eV/atom
Formation energy
-2.7583
eV/atom
Corrected total energy
-88.6765
eV
Raw total energy
-80.7147
eV

Electronic Structure

Indirect band gap
2.4419
eV
Direct band gap
2.4419
eV
DOS at Fermi level
0.0000
Total magnetisation
5.9860
μB

Additional Information

Prototype ID

ABC3_6959_spg2

Decomposition

CoO ZrO2

Computed at

2023-07-07 22:33:53.963577

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: agm005913601).

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 agm005913601
data_agm005913601
_cell_length_a     5.74572
_cell_length_b     5.34300
_cell_length_c     5.34391
_cell_angle_alpha  119.99439
_cell_angle_beta   117.70178
_cell_angle_gamma  90.00000
_cell_volume       119.88122
_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
  Zr1 Zr 0.03058 0.01011 0.52017 1.00000
  Zr2 Zr 0.53058 0.51005 0.52017 1.00000
  Co1 Co 0.89591 0.29831 0.09692 1.00000
  Co2 Co 0.39591 0.79861 0.09692 1.00000
  O1 O 0.72047 0.60518 0.00738 1.00000
  O2 O 0.72027 0.90199 0.61427 1.00000
  O3 O 0.71994 0.21194 0.31741 1.00000
  O4 O 0.21994 0.10547 0.31741 1.00000
  O5 O 0.22047 0.40220 0.00738 1.00000
  O6 O 0.22027 0.71229 0.61427 1.00000
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