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Mg2Fe2Mo

Alexandria ALEX

Alex-ID: agm002992736 · Space group: P4/mbm (#127)

Basic Information

Formula
Mg2Fe2Mo
Alex-ID
agm002992736
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
156.28
ų
Cell a
5.9932
Å
Cell b
5.9932
Å
Cell c
4.3510
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Fe2Mo
Mg
4.00 · 40.0%
Mo
2.00 · 20.0%
Fe
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3285
eV/atom
Formation energy
0.3224
eV/atom
Corrected total energy
-58.6669
eV
Raw total energy
-58.6669
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8061
Total magnetisation
2.4136
μB

Additional Information

Prototype ID

AB2C2_35_spg127

Decomposition

Fe2Mo Mg

Computed at

2017-07-14 19:08:37

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: agm002992736).

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 agm002992736
data_agm002992736
_cell_length_a     5.99322
_cell_length_b     5.99322
_cell_length_c     4.35105
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       156.28409
_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
  Mg1 Mg 0.17692 0.67692 0.50000 1.00000
  Mg2 Mg 0.67692 0.82308 0.50000 1.00000
  Mg3 Mg 0.82308 0.32308 0.50000 1.00000
  Mg4 Mg 0.32308 0.17692 0.50000 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.50000 0.50000 0.00000 1.00000
  Fe1 Fe 0.37358 0.87358 0.00000 1.00000
  Fe2 Fe 0.87358 0.62642 0.00000 1.00000
  Fe3 Fe 0.62642 0.12642 0.00000 1.00000
  Fe4 Fe 0.12642 0.37358 0.00000 1.00000
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