Zr5AlNi4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-637263 · Space group: P4_2/m (#84)

Materials Project API

Basic Information

Formula

Zr5AlNi4

MP-ID

mp-637263

Elements

Sites

Density

6.9101

g/cm³

Volume

345.02

Å³

Cell a

7.2050

Cell b

7.2050

Cell c

6.6462

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4_2/m

Point Group

4/m

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
12.28	7.2050	2.4	(1,0,0)
17.41	5.0947	7.7	(1,1,0)
24.71	3.6025	2.4	(2,0,0)
27.69	3.2222	11.2	(2,1,0)
29.60	3.0176	6.1	(1,0,2)
32.16	2.7834	2.4	(1,1,2)
35.23	2.5474	6.7	(2,2,0)
36.80	2.4426	26.6	(2,0,2)
37.45	2.4017	1.1	(3,0,0)
38.93	2.3133	100.0	(2,1,2)
39.55	2.2784	44.6	(3,1,0)
45.38	1.9983	6.5	(3,2,0)
48.44	1.8792	3.7	(3,1,2)
50.68	1.8013	4.4	(4,0,0)
52.36	1.7475	6.3	(4,1,0)
53.51	1.7125	8.1	(3,2,2)
54.00	1.6982	5.3	(3,3,0)
55.29	1.6616	11.7	(0,0,4)
57.18	1.6111	5.3	(4,2,0)
59.79	1.5467	10.9	(4,1,2)
61.30	1.5122	6.2	(3,3,2)
62.94	1.4768	2.2	(2,1,4)
64.69	1.4410	2.7	(4,3,0)
66.13	1.4130	1.3	(5,1,0)

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Energy Properties

Formation Energy/atom

-0.46020

eV/atom

Energy/atom

-7.42066

eV/atom

Energy above Hull

0.0129

eV/atom

Uncorrected Energy

-7.4207

eV/atom

Volume/atom

17.25

Å³

c/a Ratio

0.9224

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

Zr · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9433

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.8430

J/mol·K

Ω Parameter

0.2814

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.795%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2735

smaller = more stable mixing

VEC

6.300

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-51.520

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8587

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.742

Family

Zr-based Alloy

Matrix Element

Zr · 0.500

Related Tasks

Related computation task IDs (5)

aaadfyvi aaadnezj aaadqzan aaaetwlq aaafjghw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-637263

Reference Citation

The crystal structure and related material properties of Zr5AlNi4 were obtained from the Materials Project database (MP-ID: mp-637263, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Zr5AlNi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.20503000
_cell_length_b   7.20503000
_cell_length_c   6.64621700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr5AlNi4
_chemical_formula_sum   'Zr10 Al2 Ni8'
_cell_volume   345.02145623
_cell_formula_units_Z   2
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
  Zr  Zr0  1  0.35162300  0.18438000  0.00000000  1.0
  Zr  Zr1  1  0.81562000  0.35162300  0.50000000  1.0
  Zr  Zr2  1  0.18438000  0.64837700  0.50000000  1.0
  Zr  Zr3  1  0.00000000  0.00000000  0.75000000  1.0
  Zr  Zr4  1  0.18995800  0.65419700  0.00000000  1.0
  Zr  Zr5  1  0.64837700  0.81562000  0.00000000  1.0
  Zr  Zr6  1  0.34580300  0.18995800  0.50000000  1.0
  Zr  Zr7  1  0.65419700  0.81004200  0.50000000  1.0
  Zr  Zr8  1  0.81004200  0.34580300  0.00000000  1.0
  Zr  Zr9  1  0.00000000  0.00000000  0.25000000  1.0
  Al  Al10  1  0.50000000  0.50000000  0.25000000  1.0
  Al  Al11  1  0.50000000  0.50000000  0.75000000  1.0
  Ni  Ni12  1  0.63209500  0.12099000  0.74240000  1.0
  Ni  Ni13  1  0.12099000  0.36790500  0.75760000  1.0
  Ni  Ni14  1  0.87901000  0.63209500  0.75760000  1.0
  Ni  Ni15  1  0.87901000  0.63209500  0.24240000  1.0
  Ni  Ni16  1  0.36790500  0.87901000  0.74240000  1.0
  Ni  Ni17  1  0.36790500  0.87901000  0.25760000  1.0
  Ni  Ni18  1  0.63209500  0.12099000  0.25760000  1.0
  Ni  Ni19  1  0.12099000  0.36790500  0.24240000  1.0

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