ScPd3C

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1018635 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

ScPd3C

MP-ID

mp-1018635

Elements

Sites

Density

8.3583

g/cm³

Volume

74.75

Å³

Cell a

4.2124

Cell b

4.2124

Cell c

4.2124

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
21.09	4.2124	14.0	(1,0,0)
30.00	2.9786	5.5	(1,1,0)
36.96	2.4320	100.0	(1,1,1)
42.94	2.1062	54.3	(2,0,0)
48.31	1.8838	5.9	(2,1,0)
53.27	1.7197	2.6	(2,1,1)
62.35	1.4893	34.5	(2,2,0)
66.60	1.4041	2.8	(2,2,1)
70.72	1.3321	1.2	(3,1,0)
74.74	1.2701	36.5	(3,1,1)
78.69	1.2160	11.5	(2,2,2)
82.58	1.1683	1.2	(3,2,0)
86.44	1.1258	1.4	(3,2,1)

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Energy Properties

Formation Energy/atom

-0.19023

eV/atom

Energy/atom

-18.23565

eV/atom

Energy above Hull

0.4992

eV/atom

Uncorrected Energy

-6.4054

eV/atom

Volume/atom

14.95

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

166.014

GPa

G_VRH

27.529

GPa

Young's Modulus E

78.261

GPa

Poisson Ratio ν

0.421

Pugh Ratio K/G

6.031

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

5.412

Lame λ

147.661

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pd · 0.600

Element Family

4d-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

0.2994

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.703%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3950

smaller = more stable mixing

VEC

7.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-58.697

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

Pd · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

5.4120

Homogeneous Poisson ν

0.4210

Debye Temperature

248.9

Sound Velocity

2,060.4

m/s

Homogeneity

0.4210

Related Tasks

Related computation task IDs (5)

aaadcznk aaadnwbw aaadwjpn aaaetemj aaafjdin

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018635

Reference Citation

The crystal structure and related material properties of ScPd3C were obtained from the Materials Project database (MP-ID: mp-1018635, 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_ScPd3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.21238000
_cell_length_b   4.21238000
_cell_length_c   4.21238000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScPd3C
_chemical_formula_sum   'Sc1 Pd3 C1'
_cell_volume   74.74508263
_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
  Pd  Pd1  1  0.00000000  0.50000000  0.50000000  1.0
  Pd  Pd2  1  0.50000000  0.50000000  0.00000000  1.0
  Pd  Pd3  1  0.50000000  0.00000000  0.50000000  1.0
  C  C4  1  0.50000000  0.50000000  0.50000000  1.0

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