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Co3Mo4

Alexandria ALEX

Alex-ID: agm005487349 · Space group: I4/mmm (#139)

Basic Information

Formula
Co3Mo4
Alex-ID
agm005487349
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
96.30
ų
Cell a
10.0833
Å
Cell b
10.0833
Å
Cell c
10.0833
Å
α angle
162.15
°
β angle
162.15
°
γ angle
25.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co3Mo4
Co
3.00 · 42.9%
Mo
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2239
eV/atom
Formation energy
0.2013
eV/atom
Corrected total energy
-63.2868
eV
Raw total energy
-63.2868
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5354
Total magnetisation
1.3320
μB

Additional Information

Prototype ID

A3B4_16_spg71

Decomposition

Co3Mo Mo

Computed at

2023-03-17 23:07:23.477445

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: agm005487349).

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 agm005487349
data_agm005487349
_cell_length_a     10.08325
_cell_length_b     10.08325
_cell_length_c     10.08325
_cell_angle_alpha  162.14949
_cell_angle_beta   162.14949
_cell_angle_gamma  25.34869
_cell_volume       96.30051
_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 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.71601 0.71601 0.00000 1.00000
  Co3 Co 0.28399 0.28399 0.00000 1.00000
  Mo1 Mo 0.84646 0.84646 0.00000 1.00000
  Mo2 Mo 0.57400 0.57400 0.00000 1.00000
  Mo3 Mo 0.42600 0.42600 0.00000 1.00000
  Mo4 Mo 0.15354 0.15354 0.00000 1.00000
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