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Fe3Mo5

Alexandria ALEX

Alex-ID: agm005490228 · Space group: Cmmm (#65)

Basic Information

Formula
Fe3Mo5
Alex-ID
agm005490228
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
114.51
ų
Cell a
5.2953
Å
Cell b
5.2953
Å
Cell c
4.3324
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe3Mo5
Fe
3.00 · 37.5%
Mo
5.00 · 62.5%

Energy & Stability

Energy above hull
0.1588
eV/atom
Formation energy
0.1515
eV/atom
Corrected total energy
-78.3316
eV
Raw total energy
-78.3316
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
7.6868
Total magnetisation
6.2890
μB

Additional Information

Prototype ID

A3B5_239_spg65

Decomposition

Fe7Mo6 Mo

Computed at

2023-03-18 21:05:48.410972

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: agm005490228).

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 agm005490228
data_agm005490228
_cell_length_a     5.29535
_cell_length_b     5.29535
_cell_length_c     4.33239
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.50777
_cell_volume       114.50959
_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 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.74780 0.25220 0.50000 1.00000
  Fe3 Fe 0.25220 0.74780 0.50000 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.50000 0.00000 0.00000 1.00000
  Mo3 Mo 0.00000 0.50000 0.00000 1.00000
  Mo4 Mo 0.74340 0.74340 0.50000 1.00000
  Mo5 Mo 0.25660 0.25660 0.50000 1.00000
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