ScSnPt

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1084775 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

ScSnPt

MP-ID

mp-1084775

Elements

Sites

Density

10.1313

g/cm³

Volume

176.40

Å³

Cell a

3.7219

Cell b

7.3978

Cell c

7.3978

α Angle

120.00

β Angle

90.00

γ Angle

90.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

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
13.82	6.4067	6.4	(0,1,-1,-1)
13.82	6.4066	3.2	(0,0,0,1)
23.91	3.7219	41.7	(1,0,-1,0)
24.06	3.6989	38.2	(0,2,-2,-1)
24.06	3.6989	76.4	(0,1,-1,-2)
27.72	3.2183	23.7	(1,1,-2,-1)
27.72	3.2183	23.7	(1,1,-2,0)
27.72	3.2182	23.7	(1,0,-1,1)
34.18	2.6236	28.9	(1,2,-3,-1)
34.18	2.6236	57.9	(1,1,-2,-2)
37.03	2.4279	100.0	(1,2,-3,-2)
37.03	2.4279	50.0	(1,0,-1,2)
37.13	2.4215	11.9	(0,3,-3,-2)
37.13	2.4215	11.9	(0,2,-2,-3)
37.13	2.4215	5.9	(0,1,-1,-3)
37.13	2.4215	5.9	(0,1,-1,2)
42.32	2.1356	41.0	(0,3,-3,-3)
42.32	2.1356	41.0	(0,3,-3,0)
42.32	2.1356	41.0	(0,0,0,3)
44.64	2.0297	22.2	(1,3,-4,-2)
44.64	2.0297	22.2	(1,3,-4,-1)
44.64	2.0297	22.2	(1,2,-3,-3)
44.64	2.0297	22.2	(1,2,-3,1)
44.64	2.0297	22.2	(1,1,-2,-3)

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Energy Properties

Formation Energy/atom

-0.99516

eV/atom

Energy/atom

-6.46622

eV/atom

Energy above Hull

0.0066

eV/atom

Uncorrected Energy

-30.2871

eV/atom

Volume/atom

19.60

Å³

c/a Ratio

1.9876

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

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

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.2739

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.234%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3813

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-48.472

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.425

Family

Sc-rich Multi-Component

Matrix Element

Sc · 0.333

Related Tasks

Related computation task IDs (5)

aaadnanf aaadsnsh aaaeknbz aaaeubsn aaafcfxs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1084775

Reference Citation

The crystal structure and related material properties of ScSnPt were obtained from the Materials Project database (MP-ID: mp-1084775, 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…

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Raw CIF Data

# generated using pymatgen
data_ScSnPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.72189911
_cell_length_b   7.39782026
_cell_length_c   7.39776773
_cell_angle_alpha   120.00024461
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScSnPt
_chemical_formula_sum   'Sc3 Sn3 Pt3'
_cell_volume   176.40001763
_cell_formula_units_Z   3
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  0.50000000  0.60465749  -0.00000000  1.0
  Sc  Sc1  1  0.50000000  0.39532177  0.39532933  1.0
  Sc  Sc2  1  0.50000000  0.99999044  0.60467067  1.0
  Sn  Sn3  1  0.00000000  0.27068073  -0.00000000  1.0
  Sn  Sn4  1  0.00000000  0.72929682  0.72930613  1.0
  Sn  Sn5  1  0.00000000  0.99998969  0.27069387  1.0
  Pt  Pt6  1  -0.00000000  0.33332573  0.66666880  1.0
  Pt  Pt7  1  -0.00000000  0.66665693  0.33333120  1.0
  Pt  Pt8  1  0.50000000  0.99997941  0.00000000  1.0

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