Basic Information
Formula
Mg6AlCu
MP-ID
mp-1023484
Elements
3
Sites
16
Density
2.4895
g/cm³
Volume
315.31
ų
Cell a
4.8651
Å
Cell b
6.1779
Å
Cell c
10.4907
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 |
|---|---|---|---|
| 16.65 | 5.3234 | 15.7 | (0,1,1) |
| 16.90 | 5.2454 | 10.3 | (0,0,2) |
| 18.23 | 4.8651 | 7.0 | (1,0,0) |
| 24.79 | 3.5913 | 10.8 | (1,1,1) |
| 24.96 | 3.5670 | 5.4 | (1,0,2) |
| 28.90 | 3.0890 | 2.3 | (0,2,0) |
| 29.35 | 3.0432 | 4.0 | (0,1,3) |
| 33.67 | 2.6617 | 26.7 | (0,2,2) |
| 34.19 | 2.6227 | 12.6 | (0,0,4) |
| 34.39 | 2.6077 | 2.9 | (1,2,0) |
| 34.77 | 2.5800 | 5.0 | (1,1,3) |
| 36.95 | 2.4326 | 37.4 | (2,0,0) |
| 38.56 | 2.3351 | 100.0 | (1,2,2) |
| 39.02 | 2.3086 | 48.4 | (1,0,4) |
| 40.78 | 2.2125 | 3.5 | (2,1,1) |
| 40.89 | 2.2068 | 2.2 | (2,0,2) |
| 44.85 | 2.0208 | 1.0 | (0,3,1) |
| 47.58 | 1.9111 | 1.1 | (2,2,0) |
| 47.87 | 1.9001 | 2.0 | (2,1,3) |
| 48.80 | 1.8662 | 2.2 | (1,3,1) |
| 49.28 | 1.8492 | 2.9 | (1,2,4) |
| 49.56 | 1.8393 | 2.1 | (1,1,5) |
| 50.85 | 1.7956 | 15.8 | (2,2,2) |
| 51.22 | 1.7835 | 7.6 | (2,0,4) |
Energy Properties
Formation Energy/atom
0.05847
eV/atom
Energy/atom
-2.14498
eV/atom
Energy above Hull
0.1265
eV/atom
Uncorrected Energy
-2.1450
eV/atom
Volume/atom
19.71
ų
c/a Ratio
2.1563
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0041
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
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
0.744
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-1023484
Reference Citation
The crystal structure and related material properties of Mg6AlCu were obtained from the Materials Project database (MP-ID: mp-1023484, 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_Mg6AlCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86510800
_cell_length_b 6.17793300
_cell_length_c 10.49070800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6AlCu
_chemical_formula_sum 'Mg12 Al2 Cu2'
_cell_volume 315.31198500
_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 0.25001300 0.58406600 1.0
Mg Mg1 1 0.00000000 0.74998700 0.58406600 1.0
Mg Mg2 1 0.50000000 0.24504700 0.41254200 1.0
Mg Mg3 1 0.50000000 0.75495300 0.41254200 1.0
Mg Mg4 1 0.50000000 0.00000000 0.66923000 1.0
Mg Mg5 1 0.50000000 0.00000000 0.17249300 1.0
Mg Mg6 1 0.00000000 0.75001300 0.08406600 1.0
Mg Mg7 1 0.00000000 0.24998700 0.08406600 1.0
Mg Mg8 1 0.50000000 0.74504700 0.91254200 1.0
Mg Mg9 1 0.50000000 0.25495300 0.91254200 1.0
Mg Mg10 1 0.50000000 0.50000000 0.16923000 1.0
Mg Mg11 1 0.50000000 0.50000000 0.67249300 1.0
Al Al12 1 0.00000000 0.00000000 0.83230400 1.0
Al Al13 1 0.00000000 0.50000000 0.33230400 1.0
Cu Cu14 1 0.00000000 0.00000000 0.33276100 1.0
Cu Cu15 1 0.00000000 0.50000000 0.83276100 1.0
