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CoMo3

Alexandria ALEX

Alex-ID: agm005498072 · Space group: Pmmn (#59)

Basic Information

Formula
CoMo3
Alex-ID
agm005498072
Elements
2
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
117.01
ų
Cell a
4.3766
Å
Cell b
4.9437
Å
Cell c
5.4081
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoMo3
Co
2.00 · 25.0%
Mo
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2458
eV/atom
Formation energy
0.2326
eV/atom
Corrected total energy
-77.3731
eV
Raw total energy
-77.3731
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
10.3922
Total magnetisation
0.0189
μB

Additional Information

Prototype ID

AB3_4_spg59

Decomposition

Co3Mo Mo

Computed at

2023-03-18 18:36:45.508470

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: agm005498072).

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 agm005498072
data_agm005498072
_cell_length_a     4.37657
_cell_length_b     4.94372
_cell_length_c     5.40809
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       117.01219
_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 0.32993 0.00000 1.00000
  Co2 Co 0.50000 0.67007 0.50000 1.00000
  Mo1 Mo 0.50000 0.62230 0.00000 1.00000
  Mo2 Mo 0.00000 0.84846 0.23757 1.00000
  Mo3 Mo 0.50000 0.15154 0.26243 1.00000
  Mo4 Mo 0.00000 0.37770 0.50000 1.00000
  Mo5 Mo 0.00000 0.84846 0.76243 1.00000
  Mo6 Mo 0.50000 0.15154 0.73757 1.00000
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