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FeMo

Alexandria ALEX

Alex-ID: agm004444281 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
FeMo
Alex-ID
agm004444281
Elements
2
Sites
32
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
445.46
ų
Cell a
6.1958
Å
Cell b
7.6732
Å
Cell c
9.3699
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeMo
Fe
16.00 · 50.0%
Mo
16.00 · 50.0%

Energy & Stability

Energy above hull
0.5830
eV/atom
Formation energy
0.5733
eV/atom
Corrected total energy
-290.3558
eV
Raw total energy
-290.3558
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
39.4288
Total magnetisation
0.0015
μB

Additional Information

Prototype ID

AB_2228_spg70

Decomposition

Fe7Mo6 Mo

Computed at

2022-05-30 03:45:36.218880

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: agm004444281).

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 agm004444281
data_agm004444281
_cell_length_a     6.19581
_cell_length_b     7.67317
_cell_length_c     9.36988
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       445.45831
_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 0.19397 0.00000 0.00000 1.00000
  Fe2 Fe 0.80603 0.00000 0.00000 1.00000
  Fe3 Fe 0.05603 0.75000 0.25000 1.00000
  Fe4 Fe 0.44397 0.75000 0.25000 1.00000
  Fe5 Fe 0.19397 0.50000 0.50000 1.00000
  Fe6 Fe 0.80603 0.50000 0.50000 1.00000
  Fe7 Fe 0.05603 0.25000 0.75000 1.00000
  Fe8 Fe 0.44397 0.25000 0.75000 1.00000
  Fe9 Fe 0.69397 0.00000 0.50000 1.00000
  Fe10 Fe 0.30603 0.00000 0.50000 1.00000
  Fe11 Fe 0.55603 0.75000 0.75000 1.00000
  Fe12 Fe 0.94397 0.75000 0.75000 1.00000
  Fe13 Fe 0.69397 0.50000 0.00000 1.00000
  Fe14 Fe 0.30603 0.50000 0.00000 1.00000
  Fe15 Fe 0.55603 0.25000 0.25000 1.00000
  Fe16 Fe 0.94397 0.25000 0.25000 1.00000
  Mo1 Mo 0.00000 0.70293 0.00000 1.00000
  Mo2 Mo 0.00000 0.29707 0.00000 1.00000
  Mo3 Mo 0.25000 0.04707 0.25000 1.00000
  Mo4 Mo 0.25000 0.45293 0.25000 1.00000
  Mo5 Mo 0.00000 0.20293 0.50000 1.00000
  Mo6 Mo 0.00000 0.79707 0.50000 1.00000
  Mo7 Mo 0.25000 0.54707 0.75000 1.00000
  Mo8 Mo 0.25000 0.95293 0.75000 1.00000
  Mo9 Mo 0.50000 0.70293 0.50000 1.00000
  Mo10 Mo 0.50000 0.29707 0.50000 1.00000
  Mo11 Mo 0.75000 0.04707 0.75000 1.00000
  Mo12 Mo 0.75000 0.45293 0.75000 1.00000
  Mo13 Mo 0.50000 0.20293 0.00000 1.00000
  Mo14 Mo 0.50000 0.79707 0.00000 1.00000
  Mo15 Mo 0.75000 0.54707 0.25000 1.00000
  Mo16 Mo 0.75000 0.95293 0.25000 1.00000
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