ScInPd2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-31339 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

ScInPd2

MP-ID

mp-31339

Elements

Sites

Density

8.8321

g/cm³

Volume

70.06

Å³

Cell a

4.6272

Cell b

4.6272

Cell c

4.6272

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

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 16)

2θ	d (Å)	I	hkl
23.55	3.7781	10.5	(1,0,0)
27.26	3.2719	3.3	(1,1,0)
38.93	2.3136	100.0	(1,0,-1)
38.93	2.3136	20.0	(2,1,1)
46.00	1.9731	1.4	(1,0,2)
46.00	1.9731	3.2	(1,1,-1)
56.23	1.6360	13.2	(2,0,2)
56.23	1.6360	6.6	(2,2,0)
70.50	1.3358	3.3	(1,0,3)
70.50	1.3358	13.1	(0,3,1)
70.50	1.3358	16.4	(2,-1,-1)
70.50	1.3358	3.3	(3,1,0)
70.50	1.3358	3.3	(3,3,2)
83.58	1.1568	2.1	(0,2,-2)
83.58	1.1568	6.2	(2,2,4)
83.58	1.1568	4.1	(4,2,2)

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Energy Properties

Formation Energy/atom

-0.87435

eV/atom

Energy/atom

-20.84884

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.8488

eV/atom

Volume/atom

17.51

Å³

c/a Ratio

1.0000

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

118.985

GPa

G_VRH

41.443

GPa

Young's Modulus E

111.396

GPa

Poisson Ratio ν

0.344

Pugh Ratio K/G

2.871

Vickers Hardness Est.

2.144

GPa

Ductility

Brittle

Anisotropy

1.183

Lame λ

91.356

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pd · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.2703

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.196%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3482

smaller = more stable mixing

VEC

6.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-47.162

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.509

Family

Pd-rich Multi-Component

Matrix Element

Pd · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.1830

Homogeneous Poisson ν

0.3440

Debye Temperature

278.9

Sound Velocity

2,433.5

m/s

Homogeneity

0.3440

Related Tasks

Related computation task IDs (5)

aaadmubt aaadswzb aaaehadr aaaeurgp aaafwwxg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31339

Reference Citation

The crystal structure and related material properties of ScInPd2 were obtained from the Materials Project database (MP-ID: mp-31339, 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_ScInPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.62720855
_cell_length_b   4.62720891
_cell_length_c   4.62720982
_cell_angle_alpha   60.00000822
_cell_angle_beta   60.00000560
_cell_angle_gamma   60.00001481
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScInPd2
_chemical_formula_sum   'Sc1 In1 Pd2'
_cell_volume   70.05553753
_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  0.50000000  0.50000000  0.50000000  1.0
  In  In1  1  -0.00000000  0.00000000  0.00000000  1.0
  Pd  Pd2  1  0.75000000  0.75000000  0.75000000  1.0
  Pd  Pd3  1  0.25000000  0.25000000  0.25000000  1.0

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