ScSiPt

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-9225 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

ScSiPt

MP-ID

mp-9225

Elements

Sites

Density

8.9397

g/cm³

Volume

199.22

Å³

Cell a

4.1481

Cell b

6.6080

Cell c

7.2678

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

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
18.14	4.8892	17.3	(0,1,1)
24.50	3.6339	9.4	(0,0,2)
24.71	3.6026	17.8	(1,0,1)
26.99	3.3040	26.3	(0,2,0)
28.02	3.1842	49.0	(0,1,2)
28.21	3.1631	100.0	(1,1,1)
29.70	3.0078	5.4	(0,2,1)
34.71	2.5844	14.0	(1,2,0)
35.54	2.5258	22.7	(1,1,2)
36.76	2.4446	20.6	(0,2,2)
36.91	2.4350	47.4	(1,2,1)
39.62	2.2746	1.2	(0,1,3)
42.90	2.1080	25.7	(0,3,1)
42.94	2.1061	4.5	(1,2,2)
43.25	2.0920	53.5	(1,0,3)
43.64	2.0741	29.8	(2,0,0)
46.48	1.9537	6.5	(0,2,3)
47.63	1.9094	3.0	(2,1,1)
48.32	1.8836	4.7	(0,3,2)
48.44	1.8793	9.3	(1,3,1)
50.21	1.8169	2.9	(0,0,4)
50.68	1.8013	2.9	(2,0,2)
51.72	1.7675	23.5	(1,2,3)
52.06	1.7566	9.2	(2,2,0)

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Energy Properties

Formation Energy/atom

-1.19083

eV/atom

Energy/atom

-7.13380

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.1596

eV/atom

Volume/atom

16.60

Å³

c/a Ratio

1.7521

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

K_VRH

149.146

GPa

G_VRH

61.333

GPa

Young's Modulus E

161.818

GPa

Poisson Ratio ν

0.319

Pugh Ratio K/G

2.432

Vickers Hardness Est.

4.858

GPa

Ductility

Brittle

Anisotropy

0.476

Lame λ

108.257

GPa

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

0.333

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

0.2879

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.186%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3775

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-58.604

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Sc-rich Multi-Component

Matrix Element

Sc · 0.333

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.4760

Homogeneous Poisson ν

0.3190

Debye Temperature

342.2

Sound Velocity

2,932.9

m/s

Homogeneity

0.3190

Related Tasks

Related computation task IDs (5)

aaadnbsd aaadsphd aaaeknxr aaaeriuo aaafiwjo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9225

Reference Citation

The crystal structure and related material properties of ScSiPt were obtained from the Materials Project database (MP-ID: mp-9225, 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_ScSiPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.14813211
_cell_length_b   6.60800520
_cell_length_c   7.26775537
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScSiPt
_chemical_formula_sum   'Sc4 Si4 Pt4'
_cell_volume   199.21555980
_cell_formula_units_Z   4
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  0.75000000  0.50193861  0.20178447  1.0
  Sc  Sc1  1  0.25000000  0.99806139  0.70178447  1.0
  Sc  Sc2  1  0.75000000  0.00193861  0.29821553  1.0
  Sc  Sc3  1  0.25000000  0.49806139  0.79821553  1.0
  Si  Si4  1  0.25000000  0.80749167  0.09251718  1.0
  Si  Si5  1  0.25000000  0.30749167  0.40748282  1.0
  Si  Si6  1  0.75000000  0.19250833  0.90748282  1.0
  Si  Si7  1  0.75000000  0.69250833  0.59251718  1.0
  Pt  Pt8  1  0.25000000  0.69960683  0.41649968  1.0
  Pt  Pt9  1  0.25000000  0.19960683  0.08350032  1.0
  Pt  Pt10  1  0.75000000  0.80039317  0.91649968  1.0
  Pt  Pt11  1  0.75000000  0.30039317  0.58350032  1.0

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