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Co2Mo

Alexandria ALEX

Alex-ID: agm005509999 · Space group: I4_1/amd (#141)

Basic Information

Formula
Co2Mo
Alex-ID
agm005509999
Elements
2
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
145.33
ų
Cell a
3.6345
Å
Cell b
3.6345
Å
Cell c
11.2984
Å
α angle
99.26
°
β angle
99.26
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2Mo
Mo
4.00 · 33.3%
Co
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1034
eV/atom
Formation energy
0.0681
eV/atom
Corrected total energy
-99.4971
eV
Raw total energy
-99.4971
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
16.6255
Total magnetisation
1.1512
μB

Additional Information

Prototype ID

AB2_39_spg141

Decomposition

Co3Mo Mo

Computed at

2023-04-01 21:14:36

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: agm005509999).

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 agm005509999
data_agm005509999
_cell_length_a     3.63448
_cell_length_b     3.63448
_cell_length_c     11.29838
_cell_angle_alpha  99.25569
_cell_angle_beta   99.25569
_cell_angle_gamma  90.00000
_cell_volume       145.33287
_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 0.08016 0.08016 0.16031 1.00000
  Mo2 Mo 0.91984 0.91984 0.83969 1.00000
  Mo3 Mo 0.33016 0.83016 0.66031 1.00000
  Mo4 Mo 0.16984 0.66984 0.33969 1.00000
  Co1 Co 0.25054 0.25054 0.50109 1.00000
  Co2 Co 0.74946 0.74946 0.49891 1.00000
  Co3 Co 0.50054 0.00054 0.00109 1.00000
  Co4 Co 0.99946 0.49946 0.99891 1.00000
  Co5 Co 0.41865 0.41865 0.83730 1.00000
  Co6 Co 0.58135 0.58135 0.16270 1.00000
  Co7 Co 0.66865 0.16865 0.33730 1.00000
  Co8 Co 0.83135 0.33135 0.66270 1.00000
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