Mg3Al

Traditional Materials TRA

MP-ID: mp-1016233 · Space group: Pmm2 (#25)

Materials Project API

Basic Information

Formula

Mg3Al

MP-ID

mp-1016233

Elements

Sites

Density

2.0192

g/cm³

Volume

82.15

Å³

Cell a

3.1457

Cell b

4.8905

Cell c

5.3402

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 22)

2θ	d (Å)	I	hkl
33.05	2.7104	23.5	(1,0,1)
33.56	2.6701	12.5	(0,0,2)
36.75	2.4452	36.2	(0,2,0)
37.95	2.3707	100.0	(1,1,1)
38.41	2.3436	46.5	(0,1,2)
50.25	1.8156	13.8	(1,2,1)
50.62	1.8033	7.4	(0,2,2)
58.70	1.5729	8.8	(2,0,0)
59.68	1.5492	16.6	(1,0,3)
66.99	1.3970	17.6	(1,3,1)
67.30	1.3913	8.3	(0,3,2)
69.34	1.3552	2.8	(2,0,2)
70.54	1.3351	1.1	(0,0,4)
71.29	1.3228	9.5	(2,2,0)
72.18	1.3087	18.2	(1,2,3)
72.36	1.3060	13.3	(2,1,2)
73.54	1.2879	6.7	(0,1,4)
78.18	1.2226	3.6	(0,4,0)
81.14	1.1853	3.5	(2,2,2)
82.28	1.1718	1.3	(0,2,4)
87.53	1.1145	2.6	(1,4,1)
87.82	1.1116	1.4	(0,4,2)

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Energy Properties

Formation Energy/atom

0.05033

eV/atom

Energy/atom

-2.10892

eV/atom

Energy above Hull

0.0560

eV/atom

Uncorrected Energy

-4.7718

eV/atom

Volume/atom

20.54

Å³

c/a Ratio

1.6976

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.894

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (2)

aaacfvou aaaemdxr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016233

Reference Citation

The crystal structure and related material properties of Mg3Al were obtained from the Materials Project database (MP-ID: mp-1016233, 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_Mg3Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.14570856
_cell_length_b   4.89045703
_cell_length_c   5.34019329
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Al
_chemical_formula_sum   'Mg3 Al1'
_cell_volume   82.15328014
_cell_formula_units_Z   1
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  0.00000000  0.66877559  1.0
  Mg  Mg1  1  -0.00000000  0.50000000  0.32565244  1.0
  Mg  Mg2  1  0.50000000  0.50000000  0.83781447  1.0
  Al  Al3  1  0.50000000  0.00000000  0.16775650  1.0

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