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Co4Mo5

Alexandria ALEX

Alex-ID: agm005504912 · Space group: I4/mmm (#139)

Basic Information

Formula
Co4Mo5
Alex-ID
agm005504912
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
122.58
ų
Cell a
6.0231
Å
Cell b
6.0231
Å
Cell c
6.0231
Å
α angle
95.53
°
β angle
95.53
°
γ angle
143.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co4Mo5
Co
4.00 · 44.4%
Mo
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1776
eV/atom
Formation energy
0.1541
eV/atom
Corrected total energy
-81.2636
eV
Raw total energy
-81.2636
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
8.2343
Total magnetisation
4.6393
μB

Additional Information

Prototype ID

A4B5_4_spg139

Decomposition

Co3Mo Mo

Computed at

2023-03-19 12:37:35.395574

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: agm005504912).

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 agm005504912
data_agm005504912
_cell_length_a     6.02308
_cell_length_b     6.02308
_cell_length_c     6.02308
_cell_angle_alpha  95.52922
_cell_angle_beta   95.52922
_cell_angle_gamma  143.83232
_cell_volume       122.57933
_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 0.35237 0.35237 1.00000
  Co2 Co 0.00000 0.64763 0.64763 1.00000
  Co3 Co 0.35237 0.00000 0.35237 1.00000
  Co4 Co 0.64763 0.00000 0.64763 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.32629 0.32629 0.65259 1.00000
  Mo3 Mo 0.32629 0.67371 0.00000 1.00000
  Mo4 Mo 0.67371 0.32629 0.00000 1.00000
  Mo5 Mo 0.67371 0.67371 0.34741 1.00000
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