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Mg3Fe4

Alexandria ALEX

Alex-ID: agm005485823 · Space group: I4/mmm (#139)

Basic Information

Formula
Mg3Fe4
Alex-ID
agm005485823
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
107.33
ų
Cell a
11.7737
Å
Cell b
11.7737
Å
Cell c
11.7737
Å
α angle
165.14
°
β angle
165.14
°
γ angle
21.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Fe4
Mg
3.00 · 42.9%
Fe
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1338
eV/atom
Formation energy
0.1338
eV/atom
Corrected total energy
-37.6977
eV
Raw total energy
-37.6977
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
5.1038
Total magnetisation
9.1333
μB

Additional Information

Prototype ID

A3B4_122_spg139

Decomposition

Fe Mg

Computed at

2023-03-18 00:26:16.987766

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: agm005485823).

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 agm005485823
data_agm005485823
_cell_length_a     11.77368
_cell_length_b     11.77368
_cell_length_c     11.77368
_cell_angle_alpha  165.13946
_cell_angle_beta   165.13946
_cell_angle_gamma  21.07575
_cell_volume       107.33399
_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 0.69932 0.69932 0.00000 1.00000
  Mg3 Mg 0.30068 0.30068 0.00000 1.00000
  Fe1 Fe 0.87764 0.87764 0.00000 1.00000
  Fe2 Fe 0.12236 0.12236 0.00000 1.00000
  Fe3 Fe 0.57707 0.57707 0.00000 1.00000
  Fe4 Fe 0.42293 0.42293 0.00000 1.00000
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