KSn3PdAu2

High-Entropy Materials HEA

MP-ID: mp-3292087 · Space group: Pmmn (#59)

Materials Project API

Basic Information

Formula

KSn3PdAu2

MP-ID

mp-3292087

Elements

Sites

Density

9.1267

g/cm³

Volume

325.89

Å³

Cell a

4.6015

Cell b

7.7250

Cell c

9.1679

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmmn

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
9.65	9.1679	25.4	(0,0,1)
15.00	5.9075	36.5	(0,1,1)
19.36	4.5840	20.0	(0,0,2)
21.61	4.1126	18.8	(1,0,1)
22.49	3.9533	1.0	(1,1,0)
23.03	3.8625	19.4	(0,2,0)
25.02	3.5595	12.2	(0,2,1)
27.46	3.2475	1.2	(1,0,2)
29.84	2.9938	2.0	(1,1,2)
30.26	2.9537	7.0	(0,2,2)
31.48	2.8417	25.6	(0,1,3)
31.78	2.8155	100.0	(1,2,1)
35.26	2.5457	34.0	(1,0,3)
36.14	2.4857	10.7	(1,2,2)
36.24	2.4791	2.8	(0,3,1)
37.19	2.4178	6.5	(1,1,3)
37.53	2.3966	5.8	(0,2,3)
39.15	2.3008	48.4	(2,0,0)
39.31	2.2920	17.8	(0,0,4)
40.13	2.2471	37.3	(1,3,0)
40.42	2.2316	2.0	(2,0,1)
42.15	2.1439	6.0	(2,1,1)
42.53	2.1256	86.0	(1,2,3)
44.04	2.0563	5.1	(2,0,2)

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Energy Properties

Formation Energy/atom

-0.37170

eV/atom

Energy/atom

-29.56987

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.5699

eV/atom

Volume/atom

23.28

Å³

c/a Ratio

1.9924

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0016

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

Sn · 0.429

Element Family

PostTransition-Noble

Solute Fraction

0.571

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2770

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6173

J/mol·K

Ω Parameter

0.6673

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.720%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5372

smaller = more stable mixing

VEC

6.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.443

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9212

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfhyt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292087

Reference Citation

The crystal structure and related material properties of KSn3PdAu2 were obtained from the Materials Project database (MP-ID: mp-3292087, 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_KSn3PdAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.60153531
_cell_length_b   7.72502348
_cell_length_c   9.16790710
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSn3PdAu2
_chemical_formula_sum   'K2 Sn6 Pd2 Au4'
_cell_volume   325.89130344
_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  0.00000000  0.50000000  0.26415683  1.0
  K  K1  1  0.50000000  0.00000000  0.73584317  1.0
  Sn  Sn2  1  0.50000000  0.19952044  0.11124843  1.0
  Sn  Sn3  1  0.50000000  0.80047956  0.11124843  1.0
  Sn  Sn4  1  0.00000000  0.69952044  0.88875157  1.0
  Sn  Sn5  1  0.00000000  0.30047956  0.88875157  1.0
  Sn  Sn6  1  0.00000000  0.00000000  0.36882736  1.0
  Sn  Sn7  1  0.50000000  0.50000000  0.63117264  1.0
  Pd  Pd8  1  0.00000000  0.00000000  0.06375110  1.0
  Pd  Pd9  1  0.50000000  0.50000000  0.93624890  1.0
  Au  Au10  1  0.50000000  0.77739247  0.41180297  1.0
  Au  Au11  1  0.00000000  0.72260753  0.58819703  1.0
  Au  Au12  1  0.00000000  0.27739247  0.58819703  1.0
  Au  Au13  1  0.50000000  0.22260753  0.41180297  1.0

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