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CoO

Alexandria ALEX

Alex-ID: agm076590653 · Space group: P6_3mc (#186)

Basic Information

Formula
CoO
Alex-ID
agm076590653
Elements
2
Sites
12
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
148.11
ų
Cell a
3.2773
Å
Cell b
3.2773
Å
Cell c
15.9235
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoO
Co
6.00 · 50.0%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0122
eV/atom
Formation energy
-1.2781
eV/atom
Corrected total energy
-87.8292
eV
Raw total energy
-72.3714
eV

Electronic Structure

Indirect band gap
0.6317
eV
Direct band gap
0.6317
eV
DOS at Fermi level
-0.0451
Total magnetisation
17.9998
μB

Additional Information

Prototype ID

AB_10736_spg164

Decomposition

CoO

Computed at

2025-01-15 22:09:01

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: agm076590653).

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 agm076590653
data_agm076590653
_cell_length_a     3.27726
_cell_length_b     3.27726
_cell_length_c     15.92350
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       148.11201
_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
  Co1 Co 0.33333 0.66667 0.02067 1.00000
  Co2 Co 0.00000 0.00000 0.68781 1.00000
  Co3 Co 0.33333 0.66667 0.35355 1.00000
  Co4 Co 0.66667 0.33333 0.52067 1.00000
  Co5 Co 0.00000 0.00000 0.18781 1.00000
  Co6 Co 0.66667 0.33333 0.85355 1.00000
  O1 O 0.66667 0.33333 0.97963 1.00000
  O2 O 0.66667 0.33333 0.64678 1.00000
  O3 O 0.00000 0.00000 0.31324 1.00000
  O4 O 0.33333 0.66667 0.47963 1.00000
  O5 O 0.33333 0.66667 0.14678 1.00000
  O6 O 0.00000 0.00000 0.81324 1.00000
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