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Co5Mo

Alexandria ALEX

Alex-ID: agm005441255 · Space group: Cm (#8)

Basic Information

Formula
Co5Mo
Alex-ID
agm005441255
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
69.64
ų
Cell a
4.8268
Å
Cell b
4.8268
Å
Cell c
6.0078
Å
α angle
75.84
°
β angle
75.84
°
γ angle
30.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co5Mo
Co
5.00 · 83.3%
Mo
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1277
eV/atom
Formation energy
0.1013
eV/atom
Corrected total energy
-45.8424
eV
Raw total energy
-45.8424
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
6.6841
Total magnetisation
6.0717
μB

Additional Information

Prototype ID

AB5_238_spg8

Decomposition

Co3Mo Co

Computed at

2023-03-20 14:40:35.076602

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: agm005441255).

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 agm005441255
data_agm005441255
_cell_length_a     4.82678
_cell_length_b     4.82678
_cell_length_c     6.00782
_cell_angle_alpha  75.83989
_cell_angle_beta   75.83989
_cell_angle_gamma  30.95622
_cell_volume       69.63952
_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 0.00526 0.00526 0.00698 1.00000
  Co2 Co 0.60667 0.60667 0.28377 1.00000
  Co3 Co 0.33068 0.33068 0.33984 1.00000
  Co4 Co 0.94898 0.94898 0.59977 1.00000
  Co5 Co 0.66062 0.66062 0.66055 1.00000
  Mo1 Mo 0.28113 0.28113 0.94242 1.00000
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