Mg3Ga

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-978280 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Mg3Ga

MP-ID

mp-978280

Elements

Sites

Density

2.9426

g/cm³

Volume

80.49

Å³

Cell a

5.2669

Cell b

5.2669

Cell c

5.2669

α Angle

131.40

β Angle

131.40

γ Angle

71.18

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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 24)

2θ	d (Å)	I	hkl
20.74	4.2830	9.9	(1,1,-1)
22.99	3.8680	31.3	(1,0,0)
29.13	3.0654	8.8	(0,0,1)
36.03	2.4927	100.0	(1,1,0)
37.72	2.3846	8.8	(2,1,-1)
41.67	2.1676	33.0	(1,-1,1)
42.20	2.1415	15.9	(2,2,-2)
46.98	1.9340	4.7	(2,0,0)
48.12	1.8909	8.7	(1,0,1)
52.10	1.7555	3.4	(2,2,-1)
57.45	1.6039	5.1	(2,1,0)
57.88	1.5933	2.5	(3,2,-2)
60.40	1.5327	10.5	(0,0,2)
60.80	1.5234	20.6	(3,1,-1)
64.58	1.4431	1.8	(1,1,1)
65.51	1.4249	1.7	(2,-1,1)
68.44	1.3709	1.5	(1,-1,2)
72.38	1.3056	23.8	(2,0,1)
73.12	1.2942	11.6	(3,3,-2)
73.44	1.2893	1.2	(3,0,0)
73.81	1.2838	2.4	(3,2,-1)
76.42	1.2464	10.1	(2,2,0)
80.70	1.1907	1.9	(1,0,2)
83.78	1.1546	1.7	(3,1,0)

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Energy Properties

Formation Energy/atom

-0.04577

eV/atom

Energy/atom

-2.02565

eV/atom

Energy above Hull

0.0480

eV/atom

Uncorrected Energy

-6.0422

eV/atom

Volume/atom

20.12

Å³

c/a Ratio

1.0000

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

K_VRH

40.626

GPa

G_VRH

19.659

GPa

Young's Modulus E

50.785

GPa

Poisson Ratio ν

0.292

Pugh Ratio K/G

2.067

Vickers Hardness Est.

1.886

GPa

Ductility

Brittle

Anisotropy

0.112

Lame λ

27.520

GPa

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

0.854

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1120

Homogeneous Poisson ν

0.2920

Debye Temperature

315.6

Sound Velocity

2,884.0

m/s

Homogeneity

0.2920

Related Tasks

Related computation task IDs (2)

aaacfnoc aaaemenc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-978280

Reference Citation

The crystal structure and related material properties of Mg3Ga were obtained from the Materials Project database (MP-ID: mp-978280, 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_Mg3Ga
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26692802
_cell_length_b   5.26692802
_cell_length_c   5.26692802
_cell_angle_alpha   131.39650026
_cell_angle_beta   131.39650026
_cell_angle_gamma   71.18387563
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Ga
_chemical_formula_sum   'Mg3 Ga1'
_cell_volume   80.49130865
_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  0.50000000  0.50000000  -0.00000000  1.0
  Mg  Mg1  1  0.75000000  0.25000000  0.50000000  1.0
  Mg  Mg2  1  0.25000000  0.75000000  0.50000000  1.0
  Ga  Ga3  1  0.00000000  -0.00000000  -0.00000000  1.0

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