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Fe2Mo2Os

Alexandria ALEX

Alex-ID: agm002976342 · Space group: P4/mbm (#127)

Basic Information

Formula
Fe2Mo2Os
Alex-ID
agm002976342
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
134.07
ų
Cell a
6.7663
Å
Cell b
6.7663
Å
Cell c
2.9284
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2Mo2Os
Mo
4.00 · 40.0%
Os
2.00 · 20.0%
Fe
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1863
eV/atom
Formation energy
0.1659
eV/atom
Corrected total energy
-97.9754
eV
Raw total energy
-97.9754
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
12.7008
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Fe7Mo6 MoOs3 Fe2Mo

Computed at

2023-03-25 10:44:04.968791

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: agm002976342).

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 agm002976342
data_agm002976342
_cell_length_a     6.76628
_cell_length_b     6.76628
_cell_length_c     2.92836
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       134.06765
_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
  Mo1 Mo 0.17472 0.67472 0.50000 1.00000
  Mo2 Mo 0.67472 0.82528 0.50000 1.00000
  Mo3 Mo 0.82528 0.32528 0.50000 1.00000
  Mo4 Mo 0.32528 0.17472 0.50000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.50000 0.50000 0.00000 1.00000
  Fe1 Fe 0.37362 0.87362 0.00000 1.00000
  Fe2 Fe 0.87362 0.62638 0.00000 1.00000
  Fe3 Fe 0.62638 0.12638 0.00000 1.00000
  Fe4 Fe 0.12638 0.37362 0.00000 1.00000
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