Sc3Sn3RuPt2

High-Entropy Materials HEA

MP-ID: mp-3294077 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Sc3Sn3RuPt2

MP-ID

mp-3294077

Elements

Sites

Density

9.5151

g/cm³

Volume

342.83

Å³

Cell a

7.5873

Cell b

7.5873

Cell c

6.8768

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
13.48	6.5708	1.9	(1,0,-1,0)
23.45	3.7936	67.7	(2,-1,-1,0)
25.91	3.4384	43.6	(0,0,0,2)
27.14	3.2854	8.1	(2,0,-2,0)
29.32	3.0465	27.0	(1,0,-1,2)
35.23	2.5477	84.1	(2,-1,-1,2)
36.17	2.4835	38.5	(3,-1,-2,0)
37.88	2.3754	55.3	(2,0,-2,2)
37.88	2.3754	27.6	(0,2,-2,2)
41.22	2.1903	100.0	(3,0,-3,0)
45.03	2.0133	73.3	(3,-1,-2,2)
47.96	1.8968	11.3	(4,-2,-2,0)
49.33	1.8473	34.7	(3,0,-3,2)
50.05	1.8224	3.5	(4,-1,-3,0)
53.28	1.7192	23.2	(0,0,0,4)
55.31	1.6609	10.2	(4,-2,-2,2)
55.98	1.6427	2.3	(4,0,-4,0)
57.21	1.6102	2.8	(4,-1,-3,2)
58.99	1.5659	11.8	(2,-1,-1,4)
60.81	1.5232	2.1	(2,0,-2,4)
61.52	1.5074	2.8	(5,-2,-3,0)
61.52	1.5074	5.6	(3,2,-5,0)
65.05	1.4339	16.3	(5,-1,-4,0)
66.10	1.4136	13.6	(3,-1,-2,4)

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Energy Properties

Formation Energy/atom

-0.96675

eV/atom

Energy/atom

-27.28164

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.2816

eV/atom

Volume/atom

19.05

Å³

c/a Ratio

0.9064

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0008

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

Sc · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3108

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8979

J/mol·K

Ω Parameter

0.3768

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.782%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3724

smaller = more stable mixing

VEC

5.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-43.858

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkxh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294077

Reference Citation

The crystal structure and related material properties of Sc3Sn3RuPt2 were obtained from the Materials Project database (MP-ID: mp-3294077, 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_Sc3Sn3RuPt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.58725099
_cell_length_b   7.58725092
_cell_length_c   6.87675704
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000030
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc3Sn3RuPt2
_chemical_formula_sum   'Sc6 Sn6 Ru2 Pt4'
_cell_volume   342.83346581
_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
  Sc  Sc0  1  0.39004005  0.00119651  0.25000000  1.0
  Sc  Sc1  1  0.61115645  0.60995995  0.25000000  1.0
  Sc  Sc2  1  0.99880349  0.38884355  0.25000000  1.0
  Sc  Sc3  1  0.38884355  0.99880349  0.75000000  1.0
  Sc  Sc4  1  0.60995995  0.61115645  0.75000000  1.0
  Sc  Sc5  1  0.00119651  0.39004005  0.75000000  1.0
  Sn  Sn6  1  0.27596453  0.27596453  0.00000000  1.0
  Sn  Sn7  1  1.00000000  0.72403547  0.00000000  1.0
  Sn  Sn8  1  1.00000000  0.72403547  0.50000000  1.0
  Sn  Sn9  1  0.72403547  0.00000000  0.50000000  1.0
  Sn  Sn10  1  0.27596453  0.27596453  0.50000000  1.0
  Sn  Sn11  1  0.72403547  0.00000000  0.00000000  1.0
  Ru  Ru12  1  0.00000000  0.00000000  0.75000000  1.0
  Ru  Ru13  1  0.00000000  0.00000000  0.25000000  1.0
  Pt  Pt14  1  0.66666700  0.33333300  0.99791743  1.0
  Pt  Pt15  1  0.33333300  0.66666700  0.49791743  1.0
  Pt  Pt16  1  0.33333300  0.66666700  0.00208257  1.0
  Pt  Pt17  1  0.66666700  0.33333300  0.50208257  1.0

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