Al3Zn

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-983585 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Al3Zn

MP-ID

mp-983585

Elements

Sites

Density

3.8876

g/cm³

Volume

62.51

Å³

Cell a

3.9688

Cell b

3.9688

Cell c

3.9688

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
22.40	3.9688	26.7	(1,0,0)
31.89	2.8064	22.8	(1,1,0)
39.32	2.2914	100.0	(1,1,1)
45.72	1.9844	48.0	(2,0,0)
51.49	1.7749	11.4	(2,1,0)
56.82	1.6202	8.2	(2,1,1)
66.65	1.4032	30.0	(2,2,0)
71.29	1.3229	4.8	(2,2,1)
75.80	1.2550	3.2	(3,1,0)
80.22	1.1966	34.8	(3,1,1)
84.58	1.1457	10.1	(2,2,2)
88.91	1.1007	2.1	(3,2,0)

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Energy Properties

Formation Energy/atom

0.03630

eV/atom

Energy/atom

-7.24043

eV/atom

Energy above Hull

0.0363

eV/atom

Uncorrected Energy

-7.2404

eV/atom

Volume/atom

15.63

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

78.655

GPa

G_VRH

33.527

GPa

Young's Modulus E

88.068

GPa

Poisson Ratio ν

0.313

Pugh Ratio K/G

2.346

Vickers Hardness Est.

2.756

GPa

Ductility

Brittle

Anisotropy

0.000

Lame λ

56.304

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

0.907

Family

Al-based Alloy

Matrix Element

Al · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0000

Homogeneous Poisson ν

0.3130

Debye Temperature

391.2

Sound Velocity

3,285.8

m/s

Homogeneity

0.3130

Related Tasks

Related computation task IDs (5)

aaadnzth aaadwokw aaaelbwy aaaetduw aaafizhz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-983585

Reference Citation

The crystal structure and related material properties of Al3Zn were obtained from the Materials Project database (MP-ID: mp-983585, 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_Al3Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.96877183
_cell_length_b   3.96877183
_cell_length_c   3.96877183
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al3Zn
_chemical_formula_sum   'Al3 Zn1'
_cell_volume   62.51271977
_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  0.00000000  0.50000000  0.50000000  1.0
  Al  Al1  1  0.50000000  -0.00000000  0.50000000  1.0
  Al  Al2  1  0.50000000  0.50000000  0.00000000  1.0
  Zn  Zn3  1  -0.00000000  0.00000000  -0.00000000  1.0

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