Zr8Cd3InAu8

High-Entropy Materials HEA

MP-ID: mp-3296429 · Space group: P-4 (#81)

Materials Project API

Basic Information

Formula

Zr8Cd3InAu8

MP-ID

mp-3296429

Elements

Sites

Density

11.3005

g/cm³

Volume

405.21

Å³

Cell a

7.5685

Cell b

7.5685

Cell c

7.0738

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P-4

Point Group

-4

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
16.56	5.3518	15.1	(1,1,0)
17.16	5.1680	4.8	(1,0,1)
20.81	4.2679	1.5	(1,1,1)
25.18	3.5369	16.4	(0,0,2)
26.33	3.3848	20.5	(2,1,0)
33.49	2.6759	7.1	(2,2,0)
34.72	2.5840	14.3	(2,0,2)
35.88	2.5028	8.3	(2,2,1)
36.75	2.4454	100.0	(2,1,2)
37.58	2.3934	54.4	(3,1,0)
37.86	2.3762	1.9	(3,0,1)
39.76	2.2671	7.5	(3,1,1)
40.05	2.2512	13.0	(1,0,3)
41.87	2.1578	7.4	(1,1,3)
43.09	2.0991	13.6	(3,2,0)
45.77	1.9822	17.7	(3,1,2)
48.09	1.8921	9.8	(4,0,0)
50.56	1.8052	13.3	(3,2,2)
51.21	1.7839	5.3	(3,3,0)
51.67	1.7691	7.6	(2,2,3)
51.69	1.7685	7.9	(0,0,4)
53.17	1.7227	6.3	(3,0,3)
54.20	1.6924	2.7	(4,2,0)
55.04	1.6684	2.9	(4,0,2)

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Energy Properties

Formation Energy/atom

-0.57449

eV/atom

Energy/atom

-34.05307

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.0531

eV/atom

Volume/atom

20.26

Å³

c/a Ratio

0.9346

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0581

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000140

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

1.1674

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7057

J/mol·K

Ω Parameter

0.3013

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.170%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5487

smaller = more stable mixing

VEC

7.950

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-48.204

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8421

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfojt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296429

Reference Citation

The crystal structure and related material properties of Zr8Cd3InAu8 were obtained from the Materials Project database (MP-ID: mp-3296429, 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_Zr8Cd3InAu8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.56853386
_cell_length_b   7.56853386
_cell_length_c   7.07382406
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr8Cd3InAu8
_chemical_formula_sum   'Zr8 Cd3 In1 Au8'
_cell_volume   405.20777579
_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  0.14497006  0.14981487  0.00085877  1.0
  Zr  Zr1  1  0.85502994  0.85018513  0.00085877  1.0
  Zr  Zr2  1  0.64981487  0.35502994  0.49914123  1.0
  Zr  Zr3  1  0.35018513  0.64497006  0.49914123  1.0
  Zr  Zr4  1  0.69353581  0.30726192  0.00053259  1.0
  Zr  Zr5  1  0.30646419  0.69273808  0.00053259  1.0
  Zr  Zr6  1  0.80726192  0.80646419  0.49946741  1.0
  Zr  Zr7  1  0.19273808  0.19353581  0.49946741  1.0
  Cd  Cd8  1  0.50000000  0.00000000  0.25000000  1.0
  Cd  Cd9  1  0.50000000  0.00000000  0.75000000  1.0
  Cd  Cd10  1  0.00000000  0.50000000  0.25000000  1.0
  In  In11  1  0.00000000  0.50000000  0.75000000  1.0
  Au  Au12  1  0.36953646  0.36871926  0.20788978  1.0
  Au  Au13  1  0.62915715  0.63211428  0.79250862  1.0
  Au  Au14  1  0.63046354  0.63128074  0.20788978  1.0
  Au  Au15  1  0.86788572  0.12915715  0.70749138  1.0
  Au  Au16  1  0.86871926  0.13046354  0.29211022  1.0
  Au  Au17  1  0.37084285  0.36788572  0.79250862  1.0
  Au  Au18  1  0.13128074  0.86953646  0.29211022  1.0
  Au  Au19  1  0.13211428  0.87084285  0.70749138  1.0

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