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Mg8FeCu4

Alexandria ALEX

Alex-ID: agm097625965 · Space group: Pm (#6)

Basic Information

Formula
Mg8FeCu4
Alex-ID
agm097625965
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
234.02
ų
Cell a
4.2628
Å
Cell b
8.7890
Å
Cell c
7.6784
Å
α angle
125.56
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg8FeCu4
Mg
8.00 · 61.5%
Fe
1.00 · 7.7%
Cu
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1482
eV/atom
Formation energy
0.0504
eV/atom
Corrected total energy
-37.2046
eV
Raw total energy
-37.2046
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
6.1308
Total magnetisation
2.3338
μB

Additional Information

Prototype ID

AB4C8_1593_spg1

Decomposition

Mg2Cu Fe

Computed at

2025-06-16 18:29:47

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: agm097625965).

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 agm097625965
data_agm097625965
_cell_length_a     4.26281
_cell_length_b     8.78899
_cell_length_c     7.67843
_cell_angle_alpha  125.56313
_cell_angle_beta   90.00855
_cell_angle_gamma  90.00087
_cell_volume       234.01908
_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 0.30753 0.89409 0.24590 1.00000
  Mg2 Mg 0.30761 0.41375 0.29908 1.00000
  Mg3 Mg 0.30767 0.31596 0.62352 1.00000
  Mg4 Mg 0.30784 0.99958 0.72203 1.00000
  Mg5 Mg 0.80741 0.11633 0.20246 1.00000
  Mg6 Mg 0.80773 0.69593 0.37255 1.00000
  Mg7 Mg 0.80762 0.64348 0.94413 1.00000
  Mg8 Mg 0.80773 0.29683 0.94654 1.00000
  Fe1 Fe 0.30779 0.68886 0.74351 1.00000
  Cu1 Cu 0.80793 0.85598 0.78984 1.00000
  Cu2 Cu 0.30773 0.52972 0.05401 1.00000
  Cu3 Cu 0.80772 0.48916 0.53869 1.00000
  Cu4 Cu 0.80770 0.06034 0.51773 1.00000
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