Al3Ga

Traditional Materials TRA

MP-ID: mp-983594 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Al3Ga

MP-ID

mp-983594

Elements

Sites

Density

3.9010

g/cm³

Volume

64.13

Å³

Cell a

4.0028

Cell b

4.0028

Cell c

4.0028

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 12)

2θ	d (Å)	I	hkl
22.21	4.0028	28.1	(1,0,0)
31.61	2.8304	24.0	(1,1,0)
38.97	2.3110	100.0	(1,1,1)
45.31	2.0014	48.2	(2,0,0)
51.02	1.7901	12.4	(2,1,0)
56.30	1.6341	9.1	(2,1,1)
66.01	1.4152	30.6	(2,2,0)
70.59	1.3343	5.5	(2,2,1)
75.04	1.2658	3.7	(3,1,0)
79.40	1.2069	35.6	(3,1,1)
83.70	1.1555	10.4	(2,2,2)
87.96	1.1102	2.4	(3,2,0)

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Energy Properties

Formation Energy/atom

0.04344

eV/atom

Energy/atom

-7.86632

eV/atom

Energy above Hull

0.0434

eV/atom

Uncorrected Energy

-7.8663

eV/atom

Volume/atom

16.03

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

61.751

GPa

G_VRH

6.133

GPa

Young's Modulus E

17.809

GPa

Poisson Ratio ν

0.452

Pugh Ratio K/G

10.069

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

-6.733

Lame λ

57.662

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 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

0.857

Family

Al-based Alloy

Matrix Element

Al · 0.750

Related Tasks

Related computation task IDs (5)

aaadobvi aaadwoiq aaaemodp aaaetior aaafcwzx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-983594

Reference Citation

The crystal structure and related material properties of Al3Ga were obtained from the Materials Project database (MP-ID: mp-983594, 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_Al3Ga
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.00279187
_cell_length_b   4.00279187
_cell_length_c   4.00279187
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al3Ga
_chemical_formula_sum   'Al3 Ga1'
_cell_volume   64.13410332
_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
  Al  Al0  1  0.50000100  0.50000100  0.00000000  1.0
  Al  Al1  1  0.00000000  0.50000100  0.50000100  1.0
  Al  Al2  1  0.50000100  -0.00000000  0.50000100  1.0
  Ga  Ga3  1  -0.00000000  0.00000000  -0.00000000  1.0

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