MgAl
传统材料 TRAMP-ID: mp-1094664 · Space group: P6_3/mmc (#194)
Basic Information
Formula
MgAl
MP-ID
mp-1094664
Elements
2
Sites
4
Density
1.4367
g/cm³
Volume
118.56
ų
Cell a
4.9885
Å
Cell b
4.9885
Å
Cell c
5.5010
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 20.56 | 4.3202 | 100.0 | (1,0,-1,0) |
| 32.55 | 2.7505 | 39.1 | (0,0,0,2) |
| 36.01 | 2.4943 | 58.9 | (2,-1,-1,0) |
| 36.01 | 2.4943 | 29.5 | (1,1,-2,0) |
| 38.81 | 2.3202 | 35.6 | (1,0,-1,2) |
| 41.82 | 2.1601 | 4.8 | (2,-2,0,0) |
| 41.82 | 2.1601 | 9.5 | (2,0,-2,0) |
| 49.32 | 1.8477 | 46.5 | (2,-1,-1,2) |
| 49.32 | 1.8477 | 23.2 | (1,1,-2,2) |
| 53.97 | 1.6988 | 13.2 | (2,0,-2,2) |
| 56.34 | 1.6329 | 7.7 | (3,-1,-2,0) |
| 56.34 | 1.6329 | 3.9 | (2,1,-3,0) |
| 64.73 | 1.4401 | 5.0 | (3,-3,0,0) |
| 64.73 | 1.4401 | 10.0 | (3,0,-3,0) |
| 66.60 | 1.4041 | 4.6 | (3,-2,-1,2) |
| 66.60 | 1.4041 | 9.2 | (3,-1,-2,2) |
| 68.19 | 1.3753 | 4.3 | (0,0,0,4) |
| 72.07 | 1.3105 | 5.4 | (1,0,-1,4) |
| 74.35 | 1.2758 | 19.7 | (3,0,-3,2) |
| 76.36 | 1.2471 | 6.1 | (4,-2,-2,0) |
| 76.36 | 1.2471 | 3.0 | (2,2,-4,0) |
| 79.60 | 1.2043 | 16.1 | (2,-1,-1,4) |
| 80.09 | 1.1982 | 2.6 | (4,-1,-3,0) |
| 80.09 | 1.1982 | 1.3 | (3,1,-4,0) |
Energy Properties
Formation Energy/atom
0.61734
eV/atom
Energy/atom
-2.07068
eV/atom
Energy above Hull
0.6276
eV/atom
Uncorrected Energy
-2.0707
eV/atom
Volume/atom
29.64
ų
c/a Ratio
1.1027
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0013
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 · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.634
Family
Mg-based Alloy
Matrix Element
Mg · 0.500
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1094664
Reference Citation
The crystal structure and related material properties of MgAl were obtained from the Materials Project database (MP-ID: mp-1094664, 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_MgAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98853249
_cell_length_b 4.98853249
_cell_length_c 5.50104400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000644
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgAl
_chemical_formula_sum 'Mg2 Al2'
_cell_volume 118.55539766
_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 0.33333300 0.66666700 0.25000000 1.0
Mg Mg1 1 0.66666700 0.33333300 0.75000000 1.0
Al Al2 1 0.33333300 0.66666700 0.75000000 1.0
Al Al3 1 0.66666700 0.33333300 0.25000000 1.0
