K3InAu5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-867331 · Space group: Imma (#74)

Materials Project API

Basic Information

Formula

K3InAu5

MP-ID

mp-867331

Elements

Sites

Density

8.6266

g/cm³

Volume

468.50

Å³

Cell a

5.6119

Cell b

8.4326

Cell c

11.1150

α Angle

112.26

β Angle

104.54

γ Angle

90.03

Space Group

Imma

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
8.93	9.9001	100.0	(0,0,1)
11.40	7.7594	13.2	(0,1,0)
11.41	7.7572	13.0	(0,1,-1)
17.06	5.1984	66.2	(0,1,1)
17.06	5.1964	66.2	(0,1,-2)
18.99	4.6729	92.4	(1,-1,0)
19.00	4.6710	92.1	(1,1,-1)
21.07	4.2163	2.7	(0,2,-1)
22.92	3.8797	2.6	(0,2,0)
22.93	3.8786	2.6	(0,2,-2)
24.84	3.5850	5.3	(0,1,2)
24.84	3.5839	5.2	(0,1,-3)
27.79	3.2104	3.4	(0,2,1)
27.80	3.2091	3.5	(0,2,-3)
29.75	3.0032	9.4	(1,-2,2)
29.75	3.0029	9.5	(1,2,0)
29.76	3.0019	9.5	(1,-2,-1)
29.78	3.0001	9.5	(1,2,-3)
31.89	2.8060	16.9	(2,0,-1)
33.17	2.7006	7.2	(2,0,0)
33.20	2.6987	6.9	(2,0,-2)
33.22	2.6970	18.5	(1,1,2)
33.22	2.6968	18.7	(1,-1,3)
33.25	2.6944	18.5	(1,-1,-3)

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Energy Properties

Formation Energy/atom

-0.32025

eV/atom

Energy/atom

-2.82277

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.0036

eV/atom

Volume/atom

26.03

Å³

c/a Ratio

1.9806

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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

Au · 0.556

Element Family

5d-TM

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9369

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7893

J/mol·K

Ω Parameter

2.2973

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.206%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7859

smaller = more stable mixing

VEC

6.778

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.061

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8528

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.668

Family

Au-rich Multi-Component

Matrix Element

Au · 0.556

Related Tasks

Related computation task IDs (4)

aaadnlsh aaadterq aaaekqls aaafwurc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-867331

Reference Citation

The crystal structure and related material properties of K3InAu5 were obtained from the Materials Project database (MP-ID: mp-867331, 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_K3InAu5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61193368
_cell_length_b   8.43257918
_cell_length_c   11.11499144
_cell_angle_alpha   112.26406523
_cell_angle_beta   104.53967173
_cell_angle_gamma   90.02555205
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K3InAu5
_chemical_formula_sum   'K6 In2 Au10'
_cell_volume   468.50288363
_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
  K  K0  1  0.08714370  0.70919046  0.17392149  1.0
  K  K1  1  0.58720331  0.96501413  0.17383906  1.0
  K  K2  1  0.75020008  0.37140305  0.49990968  1.0
  K  K3  1  0.24983062  0.62857748  0.50007520  1.0
  K  K4  1  0.41279505  0.03498720  0.82615837  1.0
  K  K5  1  0.91285099  0.29079937  0.82609487  1.0
  In  In6  1  0.24987354  0.08741601  0.50017272  1.0
  In  In7  1  0.75013561  0.91258246  0.49982657  1.0
  Au  Au8  1  0.00000514  0.00000942  0.00000367  1.0
  Au  Au9  1  0.50000000  0.50000519  -0.00000065  1.0
  Au  Au10  1  0.31238458  0.31279703  0.12502554  1.0
  Au  Au11  1  0.81280952  0.31276056  0.12534992  1.0
  Au  Au12  1  0.14535642  0.18192115  0.28928820  1.0
  Au  Au13  1  0.64505473  0.60748798  0.28942768  1.0
  Au  Au14  1  0.35494564  0.39251832  0.71058595  1.0
  Au  Au15  1  0.85463925  0.81806463  0.71069364  1.0
  Au  Au16  1  0.18719754  0.68723845  0.87465108  1.0
  Au  Au17  1  0.68758126  0.68722611  0.87498400  1.0

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