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Mg5Fe4

Alexandria ALEX

Alex-ID: agm005504241 · Space group: I4/mmm (#139)

Basic Information

Formula
Mg5Fe4
Alex-ID
agm005504241
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
147.79
ų
Cell a
6.8188
Å
Cell b
6.8188
Å
Cell c
6.8188
Å
α angle
93.54
°
β angle
93.54
°
γ angle
151.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5Fe4
Mg
5.00 · 55.6%
Fe
4.00 · 44.4%

Energy & Stability

Energy above hull
0.2171
eV/atom
Formation energy
0.2171
eV/atom
Corrected total energy
-39.8697
eV
Raw total energy
-39.8697
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
5.2023
Total magnetisation
10.1532
μB

Additional Information

Prototype ID

A4B5_4_spg139

Decomposition

Fe Mg

Computed at

2023-03-19 13:36:27.061751

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: agm005504241).

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 agm005504241
data_agm005504241
_cell_length_a     6.81878
_cell_length_b     6.81878
_cell_length_c     6.81878
_cell_angle_alpha  93.53774
_cell_angle_beta   93.53774
_cell_angle_gamma  151.23346
_cell_volume       147.79250
_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 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.66895 0.33105 0.00000 1.00000
  Mg3 Mg 0.33105 0.66895 0.00000 1.00000
  Mg4 Mg 0.33105 0.33105 0.66209 1.00000
  Mg5 Mg 0.66895 0.66895 0.33791 1.00000
  Fe1 Fe 0.64000 0.00000 0.64000 1.00000
  Fe2 Fe 0.36000 0.00000 0.36000 1.00000
  Fe3 Fe 0.00000 0.36000 0.36000 1.00000
  Fe4 Fe 0.00000 0.64000 0.64000 1.00000
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