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FeCo3Mo2

Alexandria ALEX

Alex-ID: agm005686483 · Space group: P6_3/mmc (#194)

Basic Information

Formula
FeCo3Mo2
Alex-ID
agm005686483
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
145.52
ų
Cell a
4.7095
Å
Cell b
4.7095
Å
Cell c
7.5759
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeCo3Mo2
Fe
2.00 · 16.7%
Co
6.00 · 50.0%
Mo
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0469
eV/atom
Formation energy
0.0111
eV/atom
Corrected total energy
-102.8597
eV
Raw total energy
-102.8597
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
14.8155
Total magnetisation
4.3635
μB

Additional Information

Prototype ID

AB2C3_9_spg194

Decomposition

Co3Mo Fe4Co3 Mo

Computed at

2023-08-17 18:17:56.544893

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: agm005686483).

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 agm005686483
data_agm005686483
_cell_length_a     4.70952
_cell_length_b     4.70952
_cell_length_c     7.57587
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99999
_cell_volume       145.51815
_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
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.16985 0.33971 0.25000 1.00000
  Co2 Co 0.33971 0.16985 0.75000 1.00000
  Co3 Co 0.83015 0.66029 0.75000 1.00000
  Co4 Co 0.16985 0.83015 0.25000 1.00000
  Co5 Co 0.83015 0.16985 0.75000 1.00000
  Co6 Co 0.66029 0.83015 0.25000 1.00000
  Mo1 Mo 0.66667 0.33333 0.43105 1.00000
  Mo2 Mo 0.33333 0.66667 0.56895 1.00000
  Mo3 Mo 0.33333 0.66667 0.93105 1.00000
  Mo4 Mo 0.66667 0.33333 0.06895 1.00000
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