Basic Information
Formula
Mg6FeCu
MP-ID
mp-1022464
Elements
3
Sites
16
Density
2.9326
g/cm³
Volume
300.36
ų
Cell a
4.7993
Å
Cell b
6.0259
Å
Cell c
10.3858
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 17.01 | 5.2121 | 37.7 | (0,1,1) |
| 17.08 | 5.1929 | 10.5 | (0,0,2) |
| 25.23 | 3.5305 | 4.7 | (1,1,1) |
| 25.27 | 3.5245 | 9.4 | (1,0,2) |
| 29.65 | 3.0130 | 5.6 | (0,2,0) |
| 34.41 | 2.6061 | 24.5 | (0,2,2) |
| 34.54 | 2.5964 | 12.0 | (0,0,4) |
| 35.27 | 2.5450 | 13.1 | (1,1,3) |
| 37.48 | 2.3996 | 38.9 | (2,0,0) |
| 39.34 | 2.2902 | 100.0 | (1,2,2) |
| 39.46 | 2.2837 | 49.0 | (1,0,4) |
| 41.43 | 2.1797 | 7.8 | (2,1,1) |
| 41.45 | 2.1783 | 2.2 | (2,0,2) |
| 46.02 | 1.9721 | 1.7 | (0,3,1) |
| 46.23 | 1.9638 | 1.3 | (0,1,5) |
| 48.50 | 1.8771 | 2.7 | (2,2,0) |
| 50.00 | 1.8241 | 2.3 | (1,3,1) |
| 50.12 | 1.8200 | 5.9 | (1,2,4) |
| 50.20 | 1.8175 | 3.7 | (1,1,5) |
| 51.79 | 1.7653 | 14.4 | (2,2,2) |
| 51.88 | 1.7623 | 7.1 | (2,0,4) |
| 52.89 | 1.7310 | 1.0 | (0,0,6) |
| 56.32 | 1.6336 | 3.4 | (1,3,3) |
| 60.79 | 1.5236 | 1.3 | (2,3,1) |
Energy Properties
Formation Energy/atom
0.17996
eV/atom
Energy/atom
-2.61404
eV/atom
Energy above Hull
0.2170
eV/atom
Uncorrected Energy
-2.6140
eV/atom
Volume/atom
18.77
ų
c/a Ratio
2.1640
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
5.0496
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.016810
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.644
Family
Mg-based Alloy
Matrix Element
Mg · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1022464
Reference Citation
The crystal structure and related material properties of Mg6FeCu were obtained from the Materials Project database (MP-ID: mp-1022464, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_Mg6FeCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79924800
_cell_length_b 6.02591600
_cell_length_c 10.38577200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6FeCu
_chemical_formula_sum 'Mg12 Fe2 Cu2'
_cell_volume 300.35512739
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.76075600 0.41061000 1.0
Mg Mg1 1 0.00000000 0.23924400 0.41061000 1.0
Mg Mg2 1 0.00000000 0.00000000 0.66534900 1.0
Mg Mg3 1 0.50000000 0.73751400 0.59169900 1.0
Mg Mg4 1 0.50000000 0.26248600 0.59169900 1.0
Mg Mg5 1 0.50000000 0.00000000 0.83464600 1.0
Mg Mg6 1 0.00000000 0.26075600 0.91061000 1.0
Mg Mg7 1 0.00000000 0.73924400 0.91061000 1.0
Mg Mg8 1 0.00000000 0.50000000 0.16534900 1.0
Mg Mg9 1 0.50000000 0.23751400 0.09169900 1.0
Mg Mg10 1 0.50000000 0.76248600 0.09169900 1.0
Mg Mg11 1 0.50000000 0.50000000 0.33464600 1.0
Fe Fe12 1 0.00000000 0.00000000 0.17046400 1.0
Fe Fe13 1 0.00000000 0.50000000 0.67046400 1.0
Cu Cu14 1 0.50000000 0.00000000 0.32492200 1.0
Cu Cu15 1 0.50000000 0.50000000 0.82492200 1.0
