Zr4NiPt

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202623 · Space group: I422 (#97)

Materials Project API

Basic Information

Formula

Zr4NiPt

MP-ID

mp-3202623

Elements

Sites

Density

8.8505

g/cm³

Volume

116.08

Å³

Cell a

5.3744

Cell b

5.3744

Cell c

5.3744

α Angle

104.22

β Angle

104.22

γ Angle

120.58

Space Group

I422

Point Group

422

Crystal System

Tetragonal

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
19.01	4.6679	52.2	(1,-1,0)
21.43	4.1457	53.7	(1,0,-1)
27.01	3.3007	8.2	(1,-1,1)
33.65	2.6637	3.8	(1,1,-1)
34.74	2.5822	100.0	(2,-1,-1)
34.74	2.5822	100.0	(1,0,-2)
38.58	2.3339	21.0	(2,-2,0)
38.58	2.3339	21.0	(0,0,2)
38.93	2.3135	74.0	(2,0,-1)
38.93	2.3135	24.7	(1,1,0)
43.34	2.0875	57.0	(2,-2,1)
43.34	2.0875	57.0	(1,-1,2)
43.67	2.0729	96.5	(2,0,-2)
44.55	2.0338	8.5	(2,-1,-2)
52.10	1.7554	5.6	(3,-1,-1)
52.10	1.7554	2.8	(1,1,-3)
52.10	1.7554	2.8	(1,1,1)
52.88	1.7315	5.6	(3,-2,0)
52.88	1.7315	5.6	(1,0,-3)
53.43	1.7148	2.6	(2,1,-2)
53.43	1.7148	2.6	(2,1,-1)
55.96	1.6431	1.6	(3,-1,-2)
60.37	1.5333	16.1	(3,-2,-2)
60.37	1.5333	16.1	(2,-1,-3)

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Energy Properties

Formation Energy/atom

-0.58240

eV/atom

Energy/atom

-26.32716

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.3272

eV/atom

Volume/atom

19.35

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

Zr · 0.667

Element Family

4d-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

0.3156

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.379%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3761

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-46.778

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

Zr-based Alloy

Matrix Element

Zr · 0.667

Related Tasks

Related computation task IDs (1)

aaahafpv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202623

Reference Citation

The crystal structure and related material properties of Zr4NiPt were obtained from the Materials Project database (MP-ID: mp-3202623, 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_Zr4NiPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37438391
_cell_length_b   5.37438413
_cell_length_c   5.37438277
_cell_angle_alpha   104.21956084
_cell_angle_beta   104.21956227
_cell_angle_gamma   120.57883946
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr4NiPt
_chemical_formula_sum   'Zr4 Ni1 Pt1'
_cell_volume   116.07630673
_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  0.91129843  0.41129843  0.82259586  1.0
  Zr  Zr1  1  0.58870157  0.08870157  0.17740414  1.0
  Zr  Zr2  1  0.08870157  0.91129843  0.50000000  1.0
  Zr  Zr3  1  0.41129843  0.58870157  0.50000000  1.0
  Ni  Ni4  1  0.50000000  0.50000000  0.00000000  1.0
  Pt  Pt5  1  0.00000000  0.00000000  0.00000000  1.0

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