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Co5Mo3

Alexandria ALEX

Alex-ID: agm005520164 · Space group: Fmm2 (#42)

Basic Information

Formula
Co5Mo3
Alex-ID
agm005520164
Elements
2
Sites
16
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
204.56
ų
Cell a
6.4321
Å
Cell b
6.4321
Å
Cell c
7.6186
Å
α angle
96.53
°
β angle
96.53
°
γ angle
136.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co5Mo3
Mo
6.00 · 37.5%
Co
10.00 · 62.5%

Energy & Stability

Energy above hull
0.2477
eV/atom
Formation energy
0.2147
eV/atom
Corrected total energy
-132.7891
eV
Raw total energy
-132.7891
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
18.0400
Total magnetisation
2.3916
μB

Additional Information

Prototype ID

A3B5_263_spg42

Decomposition

Co3Mo Mo

Computed at

2023-07-17 16:20:30

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: agm005520164).

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 agm005520164
data_agm005520164
_cell_length_a     6.43208
_cell_length_b     6.43208
_cell_length_c     7.61862
_cell_angle_alpha  96.52894
_cell_angle_beta   96.52956
_cell_angle_gamma  136.95177
_cell_volume       204.56211
_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
  Mo1 Mo 0.19913 0.34200 0.54067 1.00000
  Mo2 Mo 0.23755 0.23761 0.97470 1.00000
  Mo3 Mo 0.32697 0.82698 0.15396 1.00000
  Mo4 Mo 0.70950 0.20952 0.91885 1.00000
  Mo5 Mo 0.73755 0.73753 0.97470 1.00000
  Mo6 Mo 0.84199 0.69915 0.54067 1.00000
  Co1 Co 0.06812 0.75278 0.82051 1.00000
  Co2 Co 0.21077 0.08611 0.29614 1.00000
  Co3 Co 0.23332 0.73333 0.45901 1.00000
  Co4 Co 0.25277 0.56813 0.82051 1.00000
  Co5 Co 0.45460 0.21074 0.66460 1.00000
  Co6 Co 0.58610 0.71078 0.29613 1.00000
  Co7 Co 0.74981 0.46160 0.21126 1.00000
  Co8 Co 0.72597 0.22599 0.45897 1.00000
  Co9 Co 0.71073 0.95461 0.66460 1.00000
  Co10 Co 0.96159 0.24982 0.21126 1.00000
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