Co4Mo4O19

Alexandria ALEX

Alex-ID: agm005278378 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Co4Mo4O19

Alex-ID

agm005278378

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

423.16

Å³

Cell a

6.9649

Cell b

7.0475

Cell c

9.1540

α angle

78.42

β angle

80.90

γ angle

75.37

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Co4Mo4O19

4.00 · 14.8%

19.00 · 70.4%

Energy & Stability

Energy above hull

0.1409

eV/atom

Formation energy

-1.5608

eV/atom

Corrected total energy

-208.1681

Raw total energy

-173.2045

Electronic Structure

Indirect band gap

0.8172

Direct band gap

0.8421

DOS at Fermi level

-0.2422

Total magnetisation

6.0447

μB

Additional Information

Prototype ID

A4B4C19_2_spg1

Decomposition

Co3O4 CoO8 MoO3

Computed at

2023-05-11 15:26:29.475522

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: agm005278378).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005278378
data_agm005278378
_cell_length_a     6.96493
_cell_length_b     7.04746
_cell_length_c     9.15396
_cell_angle_alpha  78.42382
_cell_angle_beta   80.89830
_cell_angle_gamma  75.36740
_cell_volume       423.15863
_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 0.83226 0.35367 0.30474 1.00000
  Co2 Co 0.16637 0.64939 0.69082 1.00000
  Co3 Co 0.81106 0.16606 0.01277 1.00000
  Co4 Co 0.20668 0.82368 0.96439 1.00000
  Mo1 Mo 0.75948 0.69226 0.95144 1.00000
  Mo2 Mo 0.25427 0.29350 0.05797 1.00000
  Mo3 Mo 0.97903 0.81487 0.31020 1.00000
  Mo4 Mo 0.09234 0.17573 0.63075 1.00000
  O1 O 0.87568 0.68062 0.76603 1.00000
  O2 O 0.12230 0.31810 0.24006 1.00000
  O3 O 0.06005 0.79685 0.48605 1.00000
  O4 O 0.89967 0.24946 0.50927 1.00000
  O5 O 0.20126 0.74864 0.17854 1.00000
  O6 O 0.85030 0.20280 0.82076 1.00000
  O7 O 0.80439 0.44276 0.06754 1.00000
  O8 O 0.21244 0.53721 0.93621 1.00000
  O9 O 0.82983 0.63987 0.32644 1.00000
  O10 O 0.15407 0.38980 0.67344 1.00000
  O11 O 0.85487 0.07793 0.24048 1.00000
  O12 O 0.15018 0.89617 0.76693 1.00000
  O13 O 0.87125 0.85462 0.02662 1.00000
  O14 O 0.15683 0.11773 0.98718 1.00000
  O15 O 0.59477 0.38715 0.34958 1.00000
  O16 O 0.40105 0.62642 0.63203 1.00000
  O17 O 0.50124 0.79312 0.94119 1.00000
  O18 O 0.51252 0.20013 0.07017 1.00000
  O19 O 0.30280 0.08546 0.51540 1.00000

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