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Fe2Mo3

Alexandria ALEX

Alex-ID: agm005407690 · Space group: R-3m (#166)

Basic Information

Formula
Fe2Mo3
Alex-ID
agm005407690
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
70.04
ų
Cell a
11.1733
Å
Cell b
11.1733
Å
Cell c
11.1733
Å
α angle
13.90
°
β angle
13.90
°
γ angle
13.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2Mo3
Fe
2.00 · 40.0%
Mo
3.00 · 60.0%

Energy & Stability

Energy above hull
0.3498
eV/atom
Formation energy
0.3420
eV/atom
Corrected total energy
-47.7087
eV
Raw total energy
-47.7087
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
5.7509
Total magnetisation
1.3976
μB

Additional Information

Prototype ID

A2B3_656_spg166

Decomposition

Fe7Mo6 Mo

Computed at

2023-03-17 15:23:08.812462

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: agm005407690).

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 agm005407690
data_agm005407690
_cell_length_a     11.17326
_cell_length_b     11.17326
_cell_length_c     11.17326
_cell_angle_alpha  13.89820
_cell_angle_beta   13.89820
_cell_angle_gamma  13.89820
_cell_volume       70.03758
_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 0.60180 0.60180 0.60180 1.00000
  Fe2 Fe 0.39820 0.39820 0.39820 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.20467 0.20467 0.20467 1.00000
  Mo3 Mo 0.79533 0.79533 0.79533 1.00000
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