Y4Zn(InAu5)2

High-Entropy Materials HEA

MP-ID: mp-3292462 · Space group: Cmce (#64)

Materials Project API

Basic Information

Formula

Y4Zn(InAu5)2

MP-ID

mp-3292462

Elements

Sites

Density

12.6487

g/cm³

Volume

688.00

Å³

Cell a

8.4678

Cell b

8.4678

Cell c

10.0880

α Angle

90.00

β Angle

90.00

γ Angle

107.98

Space Group

Cmce

Point Group

mmm

Crystal System

Orthorhombic

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
17.58	5.0440	1.3	(0,0,2)
17.82	4.9783	1.3	(1,1,0)
19.89	4.4643	7.8	(1,1,1)
20.78	4.2749	4.3	(0,1,2)
20.78	4.2749	4.3	(1,0,2)
21.88	4.0616	2.4	(1,-1,2)
23.17	3.8386	19.4	(1,-2,1)
23.17	3.8385	19.4	(2,-1,1)
23.79	3.7401	1.5	(0,2,1)
23.79	3.7401	1.5	(2,0,1)
25.13	3.5432	31.1	(1,1,2)
26.02	3.4249	13.7	(2,-2,0)
28.77	3.1031	1.5	(1,0,3)
29.06	3.0723	1.2	(1,2,1)
29.06	3.0723	1.2	(2,1,1)
31.58	2.8334	2.8	(2,-2,2)
31.71	2.8216	1.1	(1,-3,0)
31.71	2.8216	1.1	(3,-1,0)
32.12	2.7865	1.4	(1,1,3)
32.96	2.7174	2.2	(1,2,2)
32.96	2.7174	2.2	(2,1,2)
34.32	2.6128	17.2	(1,-2,3)
34.32	2.6128	17.2	(2,-1,3)
34.57	2.5944	17.4	(0,3,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.76472

eV/atom

Energy/atom

-38.48070

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-38.4807

eV/atom

Volume/atom

20.24

Å³

c/a Ratio

1.1913

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0047

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Au · 0.588

Element Family

5d-TM

Solute Fraction

0.412

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0710

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9044

J/mol·K

Ω Parameter

0.2580

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.450%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5656

smaller = more stable mixing

VEC

8.235

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-44.904

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7726

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfine

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292462

Reference Citation

The crystal structure and related material properties of Y4Zn(InAu5)2 were obtained from the Materials Project database (MP-ID: mp-3292462, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Y4Zn(InAu5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.46774781
_cell_length_b   8.46775733
_cell_length_c   10.08797318
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   107.98213488
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y4Zn(InAu5)2
_chemical_formula_sum   'Y8 Zn2 In4 Au20'
_cell_volume   688.00332798
_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
  Y  Y0  1  0.69766591  0.30233509  0.00000000  1.0
  Y  Y1  1  0.19766591  0.80233509  0.50000000  1.0
  Y  Y2  1  0.79980328  0.79980328  0.29745710  1.0
  Y  Y3  1  0.29980328  0.29980328  0.20254290  1.0
  Y  Y4  1  0.80233409  0.19766491  0.50000000  1.0
  Y  Y5  1  0.30233409  0.69766491  0.00000000  1.0
  Y  Y6  1  0.70019672  0.70019672  0.79745710  1.0
  Y  Y7  1  0.20019672  0.20019672  0.70254290  1.0
  Zn  Zn8  1  0.00000000  0.00000000  0.00000000  1.0
  Zn  Zn9  1  0.50000000  0.50000000  0.50000000  1.0
  In  In10  1  0.51482482  0.01482382  0.25000000  1.0
  In  In11  1  0.98517518  0.48517618  0.75000000  1.0
  In  In12  1  0.01482482  0.51482382  0.25000000  1.0
  In  In13  1  0.48517518  0.98517618  0.75000000  1.0
  Au  Au14  1  0.16285663  0.43229360  0.48199838  1.0
  Au  Au15  1  0.90399253  0.90399253  0.59655829  1.0
  Au  Au16  1  0.56770740  0.83714237  0.51800262  1.0
  Au  Au17  1  0.88731163  0.15944746  0.20384655  1.0
  Au  Au18  1  0.38731163  0.65944746  0.29615345  1.0
  Au  Au19  1  0.65944746  0.38731163  0.29615245  1.0
  Au  Au20  1  0.40399253  0.40399253  0.90344171  1.0
  Au  Au21  1  0.93229260  0.66285763  0.01800262  1.0
  Au  Au22  1  0.34055254  0.61268837  0.70384755  1.0
  Au  Au23  1  0.33714337  0.06770640  0.98199838  1.0
  Au  Au24  1  0.59600747  0.59600747  0.09655829  1.0
  Au  Au25  1  0.66285663  0.93229360  0.01800162  1.0
  Au  Au26  1  0.09600747  0.09600747  0.40344171  1.0
  Au  Au27  1  0.61268837  0.34055254  0.70384655  1.0
  Au  Au28  1  0.11268837  0.84055254  0.79615345  1.0
  Au  Au29  1  0.06770740  0.33714237  0.98199738  1.0
  Au  Au30  1  0.83714337  0.56770640  0.51800162  1.0
  Au  Au31  1  0.15944746  0.88731163  0.20384755  1.0
  Au  Au32  1  0.43229260  0.16285763  0.48199738  1.0
  Au  Au33  1  0.84055254  0.11268837  0.79615245  1.0

Get direct link