K2InSn5Au6

High-Entropy Materials HEA

MP-ID: mp-3296626 · Space group: Pmm2 (#25)

Materials Project API

Basic Information

Formula

K2InSn5Au6

MP-ID

mp-3296626

Elements

Sites

Density

9.6046

g/cm³

Volume

340.31

Å³

Cell a

4.6360

Cell b

7.8271

Cell c

9.3783

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmm2

Point Group

mm2

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
9.43	9.3783	9.2	(0,0,1)
14.74	6.0092	51.3	(0,1,1)
18.93	4.6892	30.2	(0,0,2)
21.38	4.1560	12.2	(1,0,1)
22.29	3.9889	5.2	(1,1,0)
22.72	3.9136	7.6	(0,2,0)
24.25	3.6706	9.9	(1,1,1)
24.65	3.6117	21.1	(0,2,1)
27.05	3.2968	4.2	(1,0,2)
29.40	3.0383	8.1	(1,1,2)
29.73	3.0046	1.5	(0,2,2)
30.80	2.9031	44.8	(0,1,3)
31.40	2.8492	100.0	(1,2,1)
34.61	2.5919	15.6	(1,0,3)
35.61	2.5214	1.7	(1,2,2)
35.72	2.5136	2.6	(0,3,1)
36.52	2.4605	6.2	(1,1,3)
36.80	2.4425	8.4	(0,2,3)
38.39	2.3446	16.5	(0,0,4)
38.85	2.3180	52.8	(2,0,0)
39.64	2.2737	53.2	(1,3,0)
41.77	2.1627	8.4	(2,1,1)
41.80	2.1610	99.2	(1,2,3)
43.24	2.0922	19.9	(1,0,4)

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Energy Properties

Formation Energy/atom

-0.30174

eV/atom

Energy/atom

-33.29144

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.2914

eV/atom

Volume/atom

24.31

Å³

c/a Ratio

2.0229

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0058

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Au · 0.429

Element Family

5d-TM

Solute Fraction

0.571

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1973

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9547

J/mol·K

Ω Parameter

0.8370

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.101%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5717

smaller = more stable mixing

VEC

6.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.897

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8637

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfori

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296626

Reference Citation

The crystal structure and related material properties of K2InSn5Au6 were obtained from the Materials Project database (MP-ID: mp-3296626, 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_K2InSn5Au6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63603209
_cell_length_b   7.82713902
_cell_length_c   9.37830087
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2InSn5Au6
_chemical_formula_sum   'K2 In1 Sn5 Au6'
_cell_volume   340.30916261
_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
  K  K0  1  0.00000000  0.50000000  0.26250561  1.0
  K  K1  1  0.50000000  0.00000000  0.73696807  1.0
  In  In2  1  0.00000000  0.00000000  0.38678591  1.0
  Sn  Sn3  1  0.50000000  0.20072171  0.12239738  1.0
  Sn  Sn4  1  0.50000000  0.79927829  0.12239738  1.0
  Sn  Sn5  1  0.00000000  0.70117146  0.87900037  1.0
  Sn  Sn6  1  0.00000000  0.29882854  0.87900037  1.0
  Sn  Sn7  1  0.50000000  0.50000000  0.61571481  1.0
  Au  Au8  1  0.50000000  0.78680043  0.41635800  1.0
  Au  Au9  1  0.00000000  0.00000000  0.06842646  1.0
  Au  Au10  1  0.50000000  0.50000000  0.92966627  1.0
  Au  Au11  1  0.00000000  0.71275622  0.58221118  1.0
  Au  Au12  1  0.00000000  0.28724378  0.58221118  1.0
  Au  Au13  1  0.50000000  0.21319957  0.41635800  1.0

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