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Co2MoO6

Alexandria ALEX

Alex-ID: agm097076993 · Space group: Fmm2 (#42)

Basic Information

Formula
Co2MoO6
Alex-ID
agm097076993
Elements
3
Sites
9
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
128.87
ų
Cell a
3.8391
Å
Cell b
3.8391
Å
Cell c
9.1553
Å
α angle
102.12
°
β angle
77.88
°
γ angle
90.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2MoO6
Co
2.00 · 22.2%
Mo
1.00 · 11.1%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1021
eV/atom
Formation energy
-1.5327
eV/atom
Corrected total energy
-68.6219
eV
Raw total energy
-57.1291
eV

Electronic Structure

Indirect band gap
0.3863
eV
Direct band gap
0.5031
eV
DOS at Fermi level
-0.1195
Total magnetisation
8.0016
μB

Additional Information

Prototype ID

AB2C6_6231_spg2

Decomposition

Co3O4 CoO8 MoO3

Computed at

2025-04-07 04:13:00

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: agm097076993).

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 agm097076993
data_agm097076993
_cell_length_a     3.83906
_cell_length_b     3.83910
_cell_length_c     9.15535
_cell_angle_alpha  102.11915
_cell_angle_beta   77.88364
_cell_angle_gamma  90.16933
_cell_volume       128.87100
_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 0.64051 0.35944 0.83150 1.00000
  Co2 Co 0.22202 0.77792 0.66852 1.00000
  Mo1 Mo 0.49304 0.50698 0.24998 1.00000
  O1 O 0.54714 0.45285 0.03221 1.00000
  O2 O 0.32980 0.67024 0.46780 1.00000
  O3 O 0.95449 0.54988 0.24997 1.00000
  O4 O 0.18130 0.31847 0.75002 1.00000
  O5 O 0.45022 0.04557 0.24998 1.00000
  O6 O 0.68149 0.81865 0.75003 1.00000
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