Basic Information
Formula
Mg6AlNi
MP-ID
mp-1023480
Elements
3
Sites
16
Density
2.5023
g/cm³
Volume
307.26
ų
Cell a
4.8590
Å
Cell b
6.0409
Å
Cell c
10.4678
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 |
|---|---|---|---|
| 16.94 | 5.2339 | 10.0 | (0,0,2) |
| 16.95 | 5.2321 | 14.9 | (0,1,1) |
| 18.26 | 4.8590 | 6.5 | (1,0,0) |
| 25.01 | 3.5610 | 4.6 | (1,0,2) |
| 25.01 | 3.5605 | 8.8 | (1,1,1) |
| 29.56 | 3.0215 | 3.5 | (0,1,3) |
| 29.58 | 3.0204 | 2.0 | (0,2,0) |
| 34.27 | 2.6170 | 12.8 | (0,0,4) |
| 34.28 | 2.6161 | 26.5 | (0,2,2) |
| 34.97 | 2.5658 | 4.3 | (1,1,3) |
| 34.98 | 2.5652 | 2.5 | (1,2,0) |
| 37.00 | 2.4295 | 39.0 | (2,0,0) |
| 39.10 | 2.3040 | 50.5 | (1,0,4) |
| 39.11 | 2.3034 | 100.0 | (1,2,2) |
| 40.95 | 2.2037 | 2.0 | (2,0,2) |
| 40.96 | 2.2035 | 3.3 | (2,1,1) |
| 48.05 | 1.8934 | 1.8 | (2,1,3) |
| 49.77 | 1.8321 | 2.1 | (1,1,5) |
| 49.77 | 1.8319 | 2.8 | (1,2,4) |
| 49.79 | 1.8315 | 2.1 | (1,3,1) |
| 51.31 | 1.7805 | 7.7 | (2,0,4) |
| 51.32 | 1.7802 | 16.0 | (2,2,2) |
| 56.02 | 1.6415 | 1.1 | (1,3,3) |
| 61.37 | 1.5107 | 16.3 | (0,2,6) |
Energy Properties
Formation Energy/atom
0.04502
eV/atom
Energy/atom
-2.36854
eV/atom
Energy above Hull
0.2097
eV/atom
Uncorrected Energy
-2.3685
eV/atom
Volume/atom
19.20
ų
c/a Ratio
2.1543
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0010
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
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
0.689
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-1023480
Reference Citation
The crystal structure and related material properties of Mg6AlNi were obtained from the Materials Project database (MP-ID: mp-1023480, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Mg6AlNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85903200
_cell_length_b 6.04087200
_cell_length_c 10.46779000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6AlNi
_chemical_formula_sum 'Mg12 Al2 Ni2'
_cell_volume 307.25884536
_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 0.24999400 0.41615000 1.0
Mg Mg1 1 0.00000000 0.75000600 0.41615000 1.0
Mg Mg2 1 0.50000000 0.74193800 0.08773200 1.0
Mg Mg3 1 0.50000000 0.25806200 0.08773200 1.0
Mg Mg4 1 0.50000000 0.00000000 0.33110100 1.0
Mg Mg5 1 0.50000000 0.50000000 0.32568600 1.0
Mg Mg6 1 0.00000000 0.74999400 0.91615000 1.0
Mg Mg7 1 0.00000000 0.25000600 0.91615000 1.0
Mg Mg8 1 0.50000000 0.24193800 0.58773200 1.0
Mg Mg9 1 0.50000000 0.75806200 0.58773200 1.0
Mg Mg10 1 0.50000000 0.50000000 0.83110100 1.0
Mg Mg11 1 0.50000000 0.00000000 0.82568600 1.0
Al Al12 1 0.00000000 0.00000000 0.16836000 1.0
Al Al13 1 0.00000000 0.50000000 0.66836000 1.0
Ni Ni14 1 0.00000000 0.50000000 0.16708400 1.0
Ni Ni15 1 0.00000000 0.00000000 0.66708400 1.0
