AlZn5Mo

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202715 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

AlZn5Mo

MP-ID

mp-3202715

Elements

Sites

Density

6.7574

g/cm³

Volume

110.57

Å³

Cell a

5.4165

Cell b

5.4085

Cell c

5.4165

α Angle

60.05

β Angle

58.09

γ Angle

60.05

Space Group

Immm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
20.00	4.4398	4.5	(1,1,1)
20.00	4.4398	4.5	(0,1,0)
20.39	4.3562	55.3	(1,0,0)
22.88	3.8871	8.0	(1,0,1)
33.13	2.7043	3.2	(1,2,1)
34.09	2.6298	3.0	(1,0,-1)
38.52	2.3370	1.5	(2,1,2)
38.74	2.3246	5.3	(2,0,1)
38.74	2.3246	5.3	(1,0,2)
39.21	2.2976	20.5	(2,2,1)
39.84	2.2626	2.7	(2,1,0)
40.64	2.2199	53.0	(2,2,2)
40.64	2.2199	53.0	(0,2,0)
41.46	2.1781	100.0	(2,0,0)
46.74	1.9436	34.9	(2,0,2)
48.27	1.8853	63.3	(2,2,0)
51.87	1.7628	4.4	(3,2,2)
51.87	1.7628	4.4	(1,-2,0)
53.59	1.7102	4.0	(2,0,-1)
54.06	1.6963	1.5	(3,2,1)
54.06	1.6963	1.5	(1,2,-1)
62.27	1.4911	1.2	(3,0,2)
62.27	1.4911	1.2	(2,0,3)
64.13	1.4521	1.1	(3,0,0)

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Energy Properties

Formation Energy/atom

-0.12891

eV/atom

Energy/atom

-11.17992

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.1799

eV/atom

Volume/atom

15.80

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

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

Zn · 0.714

Element Family

3d-TM

Solute Fraction

0.286

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7963

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.6205

J/mol·K

Ω Parameter

1.3394

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

2.454%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1813

smaller = more stable mixing

VEC

9.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

5.150

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7248

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.821

Family

Zn-based Alloy

Matrix Element

Zn · 0.714

Related Tasks

Related computation task IDs (1)

aaahaftj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202715

Reference Citation

The crystal structure and related material properties of AlZn5Mo were obtained from the Materials Project database (MP-ID: mp-3202715, 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_AlZn5Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41647687
_cell_length_b   5.40854346
_cell_length_c   5.41647633
_cell_angle_alpha   60.04842674
_cell_angle_beta   58.09203154
_cell_angle_gamma   60.04842935
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlZn5Mo
_chemical_formula_sum   'Al1 Zn5 Mo1'
_cell_volume   110.57366301
_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  0.50000000  0.00000000  0.50000000  1.0
  Zn  Zn1  1  0.50000000  0.50000000  0.00000000  1.0
  Zn  Zn2  1  0.00000000  0.00000000  0.50000000  1.0
  Zn  Zn3  1  0.00000000  0.50000000  0.00000000  1.0
  Zn  Zn4  1  0.00000000  0.50000000  0.50000000  1.0
  Zn  Zn5  1  0.50000000  0.00000000  0.00000000  1.0
  Mo  Mo6  1  0.00000000  0.00000000  0.00000000  1.0

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