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Mg2Fe4Mo

Alexandria ALEX

Alex-ID: agm012394751 · Space group: Immm (#71)

Basic Information

Formula
Mg2Fe4Mo
Alex-ID
agm012394751
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
100.55
ų
Cell a
9.3054
Å
Cell b
9.3054
Å
Cell c
9.3054
Å
α angle
163.95
°
β angle
153.16
°
γ angle
31.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Fe4Mo
Mg
2.00 · 28.6%
Fe
4.00 · 57.1%
Mo
1.00 · 14.3%

Energy & Stability

Energy above hull
0.2659
eV/atom
Formation energy
0.2616
eV/atom
Corrected total energy
-46.0398
eV
Raw total energy
-46.0398
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
7.0661
Total magnetisation
9.3736
μB

Additional Information

Prototype ID

AB2C4_421_spg2

Decomposition

Fe2Mo Mg Fe

Computed at

2024-07-10 09:27:27.404429

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: agm012394751).

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 agm012394751
data_agm012394751
_cell_length_a     9.30540
_cell_length_b     9.30540
_cell_length_c     9.30540
_cell_angle_alpha  163.94522
_cell_angle_beta   153.16101
_cell_angle_gamma  31.43015
_cell_volume       100.55096
_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 0.20303 0.20303 0.00000 1.00000
  Mg2 Mg 0.79697 0.79697 0.00000 1.00000
  Fe1 Fe 0.36597 0.36597 0.00000 1.00000
  Fe2 Fe 0.63403 0.63403 0.00000 1.00000
  Fe3 Fe 0.93180 0.43180 0.50000 1.00000
  Fe4 Fe 0.06820 0.56820 0.50000 1.00000
  Mo1 Mo 0.50000 0.00000 0.50000 1.00000
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