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Co5Mo3

Alexandria ALEX

Alex-ID: agm005520165 · Space group: Cmcm (#63)

Basic Information

Formula
Co5Mo3
Alex-ID
agm005520165
Elements
2
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
209.54
ų
Cell a
6.9560
Å
Cell b
6.9574
Å
Cell c
4.5881
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.32
°

Composition

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

Energy & Stability

Energy above hull
0.3571
eV/atom
Formation energy
0.3241
eV/atom
Corrected total energy
-131.0396
eV
Raw total energy
-131.0396
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
19.6667
Total magnetisation
3.4111
μB

Additional Information

Prototype ID

A3B5_289_spg63

Decomposition

Co3Mo Mo

Computed at

2023-07-17 09:27:02

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: agm005520165).

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 agm005520165
data_agm005520165
_cell_length_a     6.95602
_cell_length_b     6.95736
_cell_length_c     4.58806
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.32026
_cell_volume       209.53736
_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 0.41056 0.41065 0.75000 1.00000
  Mo2 Mo 0.58942 0.58936 0.25000 1.00000
  Mo3 Mo 0.96055 0.58629 0.75000 1.00000
  Mo4 Mo 0.41372 0.03926 0.25000 1.00000
  Mo5 Mo 0.03931 0.41367 0.25000 1.00000
  Mo6 Mo 0.58631 0.96063 0.75000 1.00000
  Co1 Co 0.14173 0.14168 0.25000 1.00000
  Co2 Co 0.85839 0.85840 0.75000 1.00000
  Co3 Co 0.00576 0.78282 0.25000 1.00000
  Co4 Co 0.21723 0.99419 0.75000 1.00000
  Co5 Co 0.70330 0.29664 0.99998 1.00000
  Co6 Co 0.70330 0.29664 0.50002 1.00000
  Co7 Co 0.29664 0.70329 1.00000 1.00000
  Co8 Co 0.29664 0.70329 0.50000 1.00000
  Co9 Co 0.99427 0.21723 0.75000 1.00000
  Co10 Co 0.78284 0.00586 0.25000 1.00000
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