Zr3Zn3IrPt2

High-Entropy Materials HEA

MP-ID: mp-3296084 · Space group: P-6 (#174)

Materials Project API

Basic Information

Formula

Zr3Zn3IrPt2

MP-ID

mp-3296084

Elements

Sites

Density

11.2430

g/cm³

Volume

310.84

Å³

Cell a

7.1868

Cell b

7.1868

Cell c

6.9492

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6

Point Group

-6

Crystal System

Hexagonal

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
19.14	4.6363	1.0	(1,0,-1,1)
24.78	3.5934	90.6	(2,-1,-1,0)
25.64	3.4746	2.7	(0,0,0,2)
28.69	3.1120	1.1	(0,2,-2,0)
28.69	3.1120	2.1	(2,0,-2,0)
29.44	3.0338	20.6	(0,1,-1,2)
29.44	3.0338	41.2	(1,0,-1,2)
31.50	2.8402	1.4	(2,0,-2,1)
35.95	2.4978	91.5	(2,-1,-1,2)
38.26	2.3524	29.0	(3,-1,-2,0)
38.85	2.3181	50.0	(0,2,-2,2)
38.85	2.3181	100.0	(2,0,-2,2)
40.48	2.2282	1.7	(2,1,-3,1)
41.60	2.1709	4.3	(1,0,-1,3)
43.63	2.0746	36.1	(0,3,-3,0)
43.63	2.0746	72.2	(3,0,-3,0)
46.63	1.9480	29.7	(1,2,-3,2)
46.63	1.9480	59.3	(3,-1,-2,2)
49.02	1.8581	1.1	(2,0,-2,3)
50.82	1.7967	15.3	(2,2,-4,0)
50.82	1.7967	7.7	(4,-2,-2,0)
51.29	1.7813	4.4	(3,0,-3,2)
52.69	1.7373	31.3	(0,0,0,4)
53.05	1.7262	5.5	(3,1,-4,0)

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Energy Properties

Formation Energy/atom

-0.86792

eV/atom

Energy/atom

-28.68081

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.6808

eV/atom

Volume/atom

17.27

Å³

c/a Ratio

0.9669

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0008

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 · 0.333

Element Family

4d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3108

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8979

J/mol·K

Ω Parameter

0.3613

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.958%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3834

smaller = more stable mixing

VEC

8.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-51.226

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnwm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296084

Reference Citation

The crystal structure and related material properties of Zr3Zn3IrPt2 were obtained from the Materials Project database (MP-ID: mp-3296084, 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_Zr3Zn3IrPt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.18677326
_cell_length_b   7.18677447
_cell_length_c   6.94915152
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999566
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Zn3IrPt2
_chemical_formula_sum   'Zr6 Zn6 Ir2 Pt4'
_cell_volume   310.83534116
_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  0.39791268  0.40085303  0.75000000  1.0
  Zr  Zr1  1  0.00294135  0.60208732  0.75000000  1.0
  Zr  Zr2  1  0.59914697  0.99705865  0.75000000  1.0
  Zr  Zr3  1  0.61110351  0.02051432  0.25000000  1.0
  Zr  Zr4  1  0.97948568  0.59059019  0.25000000  1.0
  Zr  Zr5  1  0.40940981  0.38889649  0.25000000  1.0
  Zn  Zn6  1  0.26694681  0.99866189  0.00001983  1.0
  Zn  Zn7  1  0.73171408  0.73305319  0.00001983  1.0
  Zn  Zn8  1  0.00133811  0.26828592  0.00001983  1.0
  Zn  Zn9  1  0.73171408  0.73305319  0.49998017  1.0
  Zn  Zn10  1  0.26694681  0.99866189  0.49998017  1.0
  Zn  Zn11  1  0.00133811  0.26828592  0.49998017  1.0
  Ir  Ir12  1  0.66666700  0.33333300  0.98553551  1.0
  Ir  Ir13  1  0.66666700  0.33333300  0.51446449  1.0
  Pt  Pt14  1  0.00000000  0.00000000  0.75000000  1.0
  Pt  Pt15  1  0.33333300  0.66666700  0.48267811  1.0
  Pt  Pt16  1  0.33333300  0.66666700  0.01732189  1.0
  Pt  Pt17  1  0.00000000  0.00000000  0.25000000  1.0

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