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MgAl2

传统材料 TRA

MP-ID: mp-1094116 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
MgAl2
MP-ID
mp-1094116
Elements
2
Sites
12
Density
2.3627
g/cm³
Volume
220.04
ų
Cell a
5.4401
Å
Cell b
5.4401
Å
Cell c
8.5853
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
Yes
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)
2θd (Å)Ihkl
18.84 4.7112 10.8 (1,0,-1,0)
20.69 4.2927 6.3 (0,0,0,2)
21.52 4.1302 6.2 (1,0,-1,1)
32.93 2.7200 27.2 (2,-1,-1,0)
32.93 2.7200 13.6 (1,1,-2,0)
36.74 2.4459 99.4 (1,0,-1,3)
38.21 2.3556 15.4 (2,0,-2,0)
39.21 2.2976 100.0 (2,-1,-1,2)
39.21 2.2976 50.0 (1,1,-2,2)
39.68 2.2717 45.6 (2,-2,0,1)
39.68 2.2717 91.2 (2,0,-2,1)
42.10 2.1463 28.6 (0,0,0,4)
43.84 2.0651 10.9 (2,-2,0,2)
43.84 2.0651 21.7 (2,0,-2,2)
46.49 1.9532 16.6 (1,0,-1,4)
50.16 1.8187 7.3 (2,0,-2,3)
51.31 1.7807 2.3 (3,-1,-2,0)
51.31 1.7807 1.1 (2,1,-3,0)
57.09 1.6133 1.4 (1,0,-1,5)
58.80 1.5704 2.4 (3,-3,0,0)
58.80 1.5704 4.7 (3,0,-3,0)
61.32 1.5119 12.1 (3,-2,-1,3)
61.32 1.5119 24.2 (3,-1,-2,3)
63.03 1.4748 12.0 (3,-3,0,2)
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Energy Properties

Formation Energy/atom
-0.01189
eV/atom
Energy/atom
-3.05243
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-5.8867
eV/atom
Volume/atom
18.34
ų
c/a Ratio
1.5782

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
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
Al · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.913
Family
Al-based Alloy
Matrix Element
Al · 0.667

Related Tasks

Related computation task IDs (1)
aaaeldks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1094116
Reference Citation

The crystal structure and related material properties of MgAl2 were obtained from the Materials Project database (MP-ID: mp-1094116, 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
Raw CIF Data 
# generated using pymatgen
data_MgAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44004904
_cell_length_b   5.44004904
_cell_length_c   8.58534262
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000824
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgAl2
_chemical_formula_sum   'Mg4 Al8'
_cell_volume   220.03605815
_cell_formula_units_Z   4
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  0.66666700  0.33333400  0.93650366  1.0
  Mg  Mg1  1  0.33333300  0.66666600  0.43650366  1.0
  Mg  Mg2  1  0.33333300  0.66666600  0.06349634  1.0
  Mg  Mg3  1  0.66666700  0.33333400  0.56349634  1.0
  Al  Al4  1  0.00000000  -0.00000000  0.00000000  1.0
  Al  Al5  1  0.00000000  -0.00000000  0.50000000  1.0
  Al  Al6  1  0.82866560  0.17133440  0.25000000  1.0
  Al  Al7  1  0.17133440  0.34266879  0.75000000  1.0
  Al  Al8  1  0.65733121  0.82866560  0.75000000  1.0
  Al  Al9  1  0.34266879  0.17133440  0.25000000  1.0
  Al  Al10  1  0.82866560  0.65733121  0.25000000  1.0
  Al  Al11  1  0.17133440  0.82866560  0.75000000  1.0
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