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Mg(CrFe)2

Alexandria ALEX

Alex-ID: agm002931850 · Space group: I4/mmm (#139)

Basic Information

Formula
Mg(CrFe)2
Alex-ID
agm002931850
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
67.98
ų
Cell a
3.8593
Å
Cell b
3.8593
Å
Cell c
5.3180
Å
α angle
68.72
°
β angle
68.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(CrFe)2
Cr
2.00 · 40.0%
Mg
1.00 · 20.0%
Fe
2.00 · 40.0%

Energy & Stability

Energy above hull
0.2588
eV/atom
Formation energy
0.2577
eV/atom
Corrected total energy
-36.4784
eV
Raw total energy
-36.4784
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
4.1509
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

CrFe11 Mg Cr

Computed at

2017-06-21 17:27:25

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: agm002931850).

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 agm002931850
data_agm002931850
_cell_length_a     3.85927
_cell_length_b     3.85927
_cell_length_c     5.31803
_cell_angle_alpha  68.72481
_cell_angle_beta   68.72481
_cell_angle_gamma  90.00000
_cell_volume       67.98330
_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
  Cr1 Cr 0.75000 0.25000 0.50000 1.00000
  Cr2 Cr 0.25000 0.75000 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.37812 0.37812 0.24376 1.00000
  Fe2 Fe 0.62188 0.62188 0.75624 1.00000
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