Zr8In4PtAu7

High-Entropy Materials HEA

MP-ID: mp-3296481 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Zr8In4PtAu7

MP-ID

mp-3296481

Elements

Sites

Density

11.3528

g/cm³

Volume

404.12

Å³

Cell a

7.5588

Cell b

7.5588

Cell c

7.0732

α Angle

90.10

β Angle

90.10

γ Angle

90.06

Space Group

Point Group

Crystal System

Monoclinic

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
16.58	5.3478	28.0	(1,-1,0)
16.60	5.3419	26.8	(1,1,0)
17.15	5.1693	8.8	(1,0,-1)
17.18	5.1600	9.7	(1,0,1)
20.81	4.2680	1.5	(1,1,-1)
20.82	4.2658	2.7	(1,-1,1)
20.86	4.2576	1.4	(1,1,1)
25.18	3.5366	58.9	(0,0,2)
26.35	3.3819	36.9	(2,-1,0)
26.38	3.3789	36.5	(2,1,0)
33.51	2.6739	12.8	(2,-2,0)
33.55	2.6710	14.3	(2,2,0)
34.71	2.5846	26.8	(2,0,-2)
34.77	2.5800	31.1	(2,0,2)
35.91	2.5011	15.8	(2,-2,1)
35.91	2.5008	8.4	(2,2,-1)
35.97	2.4966	7.8	(2,2,1)
36.74	2.4460	89.0	(2,1,-2)
36.76	2.4452	85.8	(2,-1,-2)
36.79	2.4432	89.8	(2,-1,2)
36.83	2.4401	86.7	(2,1,2)
37.62	2.3911	100.0	(3,-1,0)
37.64	2.3895	93.9	(3,1,0)
37.89	2.3748	3.4	(3,0,-1)

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Energy Properties

Formation Energy/atom

-0.69337

eV/atom

Energy/atom

-34.58813

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.5881

eV/atom

Volume/atom

20.21

Å³

c/a Ratio

0.9358

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 · 0.400

Element Family

4d-TM

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2056

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0236

J/mol·K

Ω Parameter

0.3311

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.261%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5323

smaller = more stable mixing

VEC

6.550

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-45.632

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8697

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfolt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296481

Reference Citation

The crystal structure and related material properties of Zr8In4PtAu7 were obtained from the Materials Project database (MP-ID: mp-3296481, 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_Zr8In4PtAu7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.55876413
_cell_length_b   7.55876413
_cell_length_c   7.07316523
_cell_angle_alpha   90.10308616
_cell_angle_beta   90.10308616
_cell_angle_gamma   90.06247039
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr8In4PtAu7
_chemical_formula_sum   'Zr8 In4 Pt1 Au7'
_cell_volume   404.12314571
_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  0.15260577  0.15260577  0.00579636  1.0
  Zr  Zr1  1  0.85264509  0.85264509  0.99876354  1.0
  Zr  Zr2  1  0.64246827  0.34820043  0.49544056  1.0
  Zr  Zr3  1  0.34820043  0.64246827  0.49544056  1.0
  Zr  Zr4  1  0.68970796  0.30371782  0.00401010  1.0
  Zr  Zr5  1  0.30371782  0.68970796  0.00401010  1.0
  Zr  Zr6  1  0.80472811  0.80472811  0.49950831  1.0
  Zr  Zr7  1  0.20018014  0.20018014  0.49548652  1.0
  In  In8  1  0.49992789  0.00153954  0.24746066  1.0
  In  In9  1  0.49981013  0.99836216  0.74888110  1.0
  In  In10  1  0.00153954  0.49992789  0.24746066  1.0
  In  In11  1  0.99836216  0.49981013  0.74888110  1.0
  Pt  Pt12  1  0.37133264  0.37133264  0.21091308  1.0
  Au  Au13  1  0.62915889  0.62915889  0.79182163  1.0
  Au  Au14  1  0.63034953  0.63034953  0.20482511  1.0
  Au  Au15  1  0.87176508  0.13124083  0.70768201  1.0
  Au  Au16  1  0.87168099  0.12986561  0.29496807  1.0
  Au  Au17  1  0.37071113  0.37071113  0.79600045  1.0
  Au  Au18  1  0.12986561  0.87168099  0.29496807  1.0
  Au  Au19  1  0.13124083  0.87176508  0.70768201  1.0

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