ScPt3C

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1018628 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

ScPt3C

MP-ID

mp-1018628

Elements

Sites

Density

13.9211

g/cm³

Volume

76.61

Å³

Cell a

4.2470

Cell b

4.2470

Cell c

4.2470

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 13)

2θ	d (Å)	I	hkl
20.92	4.2470	20.5	(1,0,0)
29.75	3.0031	12.6	(1,1,0)
36.65	2.4520	100.0	(1,1,1)
42.57	2.1235	52.9	(2,0,0)
47.89	1.8993	9.6	(2,1,0)
52.80	1.7339	5.8	(2,1,1)
61.78	1.5016	35.2	(2,2,0)
65.99	1.4157	4.7	(2,2,1)
70.06	1.3430	2.6	(3,1,0)
74.03	1.2805	39.5	(3,1,1)
77.92	1.2260	12.0	(2,2,2)
81.76	1.1779	2.1	(3,2,0)
85.56	1.1351	3.2	(3,2,1)

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Energy Properties

Formation Energy/atom

-0.17751

eV/atom

Energy/atom

-6.93288

eV/atom

Energy above Hull

0.6545

eV/atom

Uncorrected Energy

-6.9329

eV/atom

Volume/atom

15.32

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0040

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000050

μB/Å³

Elastic Properties

K_VRH

197.069

GPa

G_VRH

-19.081

GPa

Young's Modulus E

GPa

Poisson Ratio ν

0.550

Pugh Ratio K/G

-10.328

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-6.379

Lame λ

209.790

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pt · 0.600

Element Family

5d-TM

Solute Fraction

0.400

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.3106

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.743%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4086

smaller = more stable mixing

VEC

7.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-59.827

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.374

Family

Interstitial Alloy

Matrix Element

Pt · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-6.3790

Homogeneous Poisson ν

0.5500

Homogeneity

0.5500

Related Tasks

Related computation task IDs (5)

aaadcrtp aaadnxeo aaadunhq aaaetiny aaafjcwd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018628

Reference Citation

The crystal structure and related material properties of ScPt3C were obtained from the Materials Project database (MP-ID: mp-1018628, 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_ScPt3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.24704200
_cell_length_b   4.24704200
_cell_length_c   4.24704200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScPt3C
_chemical_formula_sum   'Sc1 Pt3 C1'
_cell_volume   76.60544991
_cell_formula_units_Z   1
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  0.00000000  0.00000000  0.00000000  1.0
  Pt  Pt1  1  0.00000000  0.50000000  0.50000000  1.0
  Pt  Pt2  1  0.50000000  0.50000000  0.00000000  1.0
  Pt  Pt3  1  0.50000000  0.00000000  0.50000000  1.0
  C  C4  1  0.50000000  0.50000000  0.50000000  1.0

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