Sc2Si2Pd3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294471 · Space group: Pbam (#55)

Materials Project API

Basic Information

Formula

Sc2Si2Pd3

MP-ID

mp-3294471

Elements

Sites

Density

6.8299

g/cm³

Volume

226.27

Å³

Cell a

4.0364

Cell b

6.4134

Cell c

8.7407

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbam

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
17.15	5.1708	10.8	(0,1,1)
20.32	4.3704	47.5	(0,0,2)
22.02	4.0364	10.7	(1,0,0)
24.65	3.6116	29.1	(0,1,2)
28.04	3.1818	48.5	(1,1,1)
29.67	3.0105	1.9	(0,2,1)
30.14	2.9652	1.6	(1,0,2)
33.29	2.6915	100.0	(1,1,2)
33.79	2.6527	21.1	(0,1,3)
35.76	2.5108	67.3	(1,2,0)
37.26	2.4132	64.7	(1,2,1)
40.70	2.2168	70.6	(1,1,3)
41.32	2.1852	2.7	(0,0,4)
41.48	2.1771	47.2	(1,2,2)
41.89	2.1564	18.8	(0,2,3)
43.58	2.0766	52.6	(0,3,1)
43.77	2.0684	32.6	(0,1,4)
44.91	2.0182	59.4	(2,0,0)
47.30	1.9217	25.9	(1,0,4)
47.34	1.9204	19.3	(0,3,2)
47.82	1.9020	21.1	(1,2,3)
48.42	1.8801	1.4	(2,1,1)
49.35	1.8466	1.6	(1,3,1)
49.52	1.8408	14.9	(1,1,4)

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Energy Properties

Formation Energy/atom

-0.97773

eV/atom

Energy/atom

-16.58143

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.5814

eV/atom

Volume/atom

16.16

Å³

c/a Ratio

2.1655

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

μB

Mag. Ordering

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

Pd · 0.429

Element Family

4d-TM

Solute Fraction

0.571

Interstitial Fraction

0.286

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0790

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9707

J/mol·K

Ω Parameter

0.2760

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.319%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3482

smaller = more stable mixing

VEC

6.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-57.967

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9821

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.470

Family

Pd-rich Multi-Component

Matrix Element

Pd · 0.429

Related Tasks

Related computation task IDs (1)

aaahflml

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294471

Reference Citation

The crystal structure and related material properties of Sc2Si2Pd3 were obtained from the Materials Project database (MP-ID: mp-3294471, 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_Sc2Si2Pd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.03642557
_cell_length_b   6.41343758
_cell_length_c   8.74071939
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2Si2Pd3
_chemical_formula_sum   'Sc4 Si4 Pd6'
_cell_volume   226.27417971
_cell_formula_units_Z   2
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  0.89118002  0.32863204  1.0
  Sc  Sc1  1  0.00000000  0.10881998  0.67136796  1.0
  Sc  Sc2  1  0.00000000  0.39118002  0.17136796  1.0
  Sc  Sc3  1  0.00000000  0.60881998  0.82863204  1.0
  Si  Si4  1  0.50000000  0.57570516  0.35282331  1.0
  Si  Si5  1  0.50000000  0.42429484  0.64717669  1.0
  Si  Si6  1  0.50000000  0.07570516  0.14717669  1.0
  Si  Si7  1  0.50000000  0.92429484  0.85282331  1.0
  Pd  Pd8  1  0.50000000  0.69191838  0.08462619  1.0
  Pd  Pd9  1  0.50000000  0.30808162  0.91537381  1.0
  Pd  Pd10  1  0.50000000  0.19191838  0.41537381  1.0
  Pd  Pd11  1  0.50000000  0.80808162  0.58462619  1.0
  Pd  Pd12  1  0.00000000  0.50000000  0.50000000  1.0
  Pd  Pd13  1  0.00000000  0.00000000  0.00000000  1.0

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