ZrNi4Pt

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202040 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

ZrNi4Pt

MP-ID

mp-3202040

Elements

Sites

Density

11.3355

g/cm³

Volume

76.33

Å³

Cell a

4.7615

Cell b

4.7615

Cell c

4.7615

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
22.87	3.8877	13.4	(1,0,0)
22.87	3.8877	4.5	(0,0,1)
26.47	3.3669	8.4	(1,1,0)
37.79	2.3807	31.0	(1,-1,0)
37.79	2.3807	31.0	(1,0,-1)
44.63	2.0303	9.1	(0,2,1)
44.63	2.0303	100.0	(2,1,0)
46.73	1.9439	10.6	(2,0,0)
46.73	1.9439	10.6	(2,2,2)
59.87	1.5448	1.1	(2,-1,0)
59.87	1.5448	1.8	(3,1,1)
59.87	1.5448	1.4	(2,2,3)
61.59	1.5057	2.1	(2,-1,1)
61.59	1.5057	2.1	(2,1,-1)
68.23	1.3745	5.5	(3,0,1)
68.23	1.3745	9.1	(2,-1,-1)
68.23	1.3745	7.3	(3,2,3)
73.01	1.2959	2.0	(0,3,0)
73.01	1.2959	18.1	(3,0,2)
73.01	1.2959	10.1	(3,3,3)
73.01	1.2959	2.0	(0,0,3)
80.73	1.1904	3.9	(2,-2,0)
80.73	1.1904	7.8	(4,2,2)
80.73	1.1904	7.8	(2,0,-2)

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Energy Properties

Formation Energy/atom

-0.50344

eV/atom

Energy/atom

-20.86417

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.8642

eV/atom

Volume/atom

12.72

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0074

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000100

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.667

Element Family

3d-TM

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

0.4424

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.161%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2787

smaller = more stable mixing

VEC

9.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.111

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.791

Family

Ni-based Alloy

Matrix Element

Ni · 0.667

Related Tasks

Related computation task IDs (1)

aaahaetk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202040

Reference Citation

The crystal structure and related material properties of ZrNi4Pt were obtained from the Materials Project database (MP-ID: mp-3202040, 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_ZrNi4Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.76148817
_cell_length_b   4.76148830
_cell_length_c   4.76148743
_cell_angle_alpha   59.99999929
_cell_angle_beta   59.99999840
_cell_angle_gamma   60.00000759
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNi4Pt
_chemical_formula_sum   'Zr1 Ni4 Pt1'
_cell_volume   76.33313377
_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
  Zr  Zr0  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni1  1  0.62403721  0.62403721  0.62403721  1.0
  Ni  Ni2  1  0.12788836  0.62403721  0.62403721  1.0
  Ni  Ni3  1  0.62403721  0.12788836  0.62403721  1.0
  Ni  Ni4  1  0.62403721  0.62403721  0.12788836  1.0
  Pt  Pt5  1  0.25000000  0.25000000  0.25000000  1.0

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