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FeMo3

Alexandria ALEX

Alex-ID: agm005489662 · Space group: Pmmn (#59)

Basic Information

Formula
FeMo3
Alex-ID
agm005489662
Elements
2
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
119.58
ų
Cell a
4.5131
Å
Cell b
5.0723
Å
Cell c
5.2237
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeMo3
Fe
2.00 · 25.0%
Mo
6.00 · 75.0%

Energy & Stability

Energy above hull
0.3083
eV/atom
Formation energy
0.3035
eV/atom
Corrected total energy
-79.4844
eV
Raw total energy
-79.4844
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
11.7637
Total magnetisation
4.3134
μB

Additional Information

Prototype ID

AB3_4_spg59

Decomposition

Fe7Mo6 Mo

Computed at

2023-03-18 22:05:50.577174

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: agm005489662).

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 agm005489662
data_agm005489662
_cell_length_a     4.51314
_cell_length_b     5.07234
_cell_length_c     5.22367
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       119.58139
_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 0.33738 0.00000 1.00000
  Fe2 Fe 0.50000 0.66262 0.50000 1.00000
  Mo1 Mo 0.50000 0.62782 0.00000 1.00000
  Mo2 Mo 0.00000 0.37218 0.50000 1.00000
  Mo3 Mo 0.00000 0.84994 0.24181 1.00000
  Mo4 Mo 0.00000 0.84994 0.75819 1.00000
  Mo5 Mo 0.50000 0.15006 0.74181 1.00000
  Mo6 Mo 0.50000 0.15006 0.25819 1.00000
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