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MgFe8

Alexandria ALEX

Alex-ID: agm005504182 · Space group: I4/mmm (#139)

Basic Information

Formula
MgFe8
Alex-ID
agm005504182
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
109.23
ų
Cell a
6.3456
Å
Cell b
6.3456
Å
Cell c
6.3456
Å
α angle
92.91
°
β angle
92.91
°
γ angle
153.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgFe8
Mg
1.00 · 11.1%
Fe
8.00 · 88.9%

Energy & Stability

Energy above hull
0.1086
eV/atom
Formation energy
0.1086
eV/atom
Corrected total energy
-68.3184
eV
Raw total energy
-68.3184
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
8.8696
Total magnetisation
18.3048
μB

Additional Information

Prototype ID

AB8_3_spg139

Decomposition

Fe Mg

Computed at

2023-03-19 13:46:13.622630

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: agm005504182).

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 agm005504182
data_agm005504182
_cell_length_a     6.34560
_cell_length_b     6.34560
_cell_length_c     6.34560
_cell_angle_alpha  92.90601
_cell_angle_beta   92.90601
_cell_angle_gamma  153.97525
_cell_volume       109.23103
_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
  Fe1 Fe 0.67496 0.32504 0.00000 1.00000
  Fe2 Fe 0.32504 0.67496 0.00000 1.00000
  Fe3 Fe 0.00000 0.66469 0.66469 1.00000
  Fe4 Fe 0.32504 0.32504 0.65009 1.00000
  Fe5 Fe 0.66469 0.00000 0.66469 1.00000
  Fe6 Fe 0.67496 0.67496 0.34991 1.00000
  Fe7 Fe 0.00000 0.33531 0.33531 1.00000
  Fe8 Fe 0.33531 0.00000 0.33531 1.00000
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