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Fe2Mo

Alexandria ALEX

Alex-ID: agm005472147 · Space group: Cmcm (#63)

Basic Information

Formula
Fe2Mo
Alex-ID
agm005472147
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
76.24
ų
Cell a
7.2387
Å
Cell b
7.2387
Å
Cell c
4.2446
Å
α angle
90.00
°
β angle
90.00
°
γ angle
159.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2Mo
Fe
4.00 · 66.7%
Mo
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2452
eV/atom
Formation energy
0.2351
eV/atom
Corrected total energy
-54.1027
eV
Raw total energy
-54.1027
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
4.5284
Total magnetisation
0.5689
μB

Additional Information

Prototype ID

AB2_1950_spg63

Decomposition

Fe2Mo

Computed at

2023-03-20 18:20:07.729068

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: agm005472147).

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 agm005472147
data_agm005472147
_cell_length_a     7.23869
_cell_length_b     7.23869
_cell_length_c     4.24459
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  159.95349
_cell_volume       76.23870
_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 0.39599 0.60401 0.25000 1.00000
  Fe2 Fe 0.04260 0.95740 0.25000 1.00000
  Fe3 Fe 0.95740 0.04260 0.75000 1.00000
  Fe4 Fe 0.60401 0.39599 0.75000 1.00000
  Mo1 Mo 0.70610 0.29390 0.25000 1.00000
  Mo2 Mo 0.29390 0.70610 0.75000 1.00000
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