ScH4Pd3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-981386 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

ScH4Pd3

MP-ID

mp-981386

Elements

Sites

Density

8.1314

g/cm³

Volume

75.20

Å³

Cell a

4.2209

Cell b

4.2209

Cell c

4.2209

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 12)

2θ	d (Å)	I	hkl
21.05	4.2209	9.4	(1,0,0)
29.94	2.9847	8.0	(1,1,0)
36.88	2.4370	100.0	(1,1,1)
42.85	2.1105	51.5	(2,0,0)
48.21	1.8877	4.4	(2,1,0)
53.15	1.7232	3.4	(2,1,1)
62.21	1.4923	32.7	(2,2,0)
66.45	1.4070	2.2	(2,2,1)
70.56	1.3348	1.5	(3,1,0)
74.57	1.2727	36.7	(3,1,1)
78.50	1.2185	10.8	(2,2,2)
86.22	1.1281	1.8	(3,2,1)

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Energy Properties

Formation Energy/atom

-0.31707

eV/atom

Energy/atom

-12.07961

eV/atom

Energy above Hull

0.1138

eV/atom

Uncorrected Energy

-4.7443

eV/atom

Volume/atom

9.40

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0015

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

K_VRH

141.571

GPa

G_VRH

20.160

GPa

Young's Modulus E

57.739

GPa

Poisson Ratio ν

0.432

Pugh Ratio K/G

7.022

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

27.889

Lame λ

128.131

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.500

Element Family

Alkali-AlkEarth

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9743

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1005

J/mol·K

Ω Parameter

0.5454

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

70.869%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2778

smaller = more stable mixing

VEC

4.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.654

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8869

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.455

Family

H-rich Multi-Component

Matrix Element

H · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

27.8890

Homogeneous Poisson ν

0.4320

Debye Temperature

253.4

Sound Velocity

1,790.2

m/s

Homogeneity

0.4320

Related Tasks

Related computation task IDs (5)

aaadmsuw aaadsmzh aaadymao aaaeuohc aaafiiem

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-981386

Reference Citation

The crystal structure and related material properties of ScH4Pd3 were obtained from the Materials Project database (MP-ID: mp-981386, 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_ScH4Pd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.22092700
_cell_length_b   4.22092700
_cell_length_c   4.22092700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScH4Pd3
_chemical_formula_sum   'Sc1 H4 Pd3'
_cell_volume   75.20098404
_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
  H  H1  1  0.50000000  0.00000000  0.00000000  1.0
  H  H2  1  0.00000000  0.50000000  0.00000000  1.0
  H  H3  1  0.00000000  0.00000000  0.50000000  1.0
  H  H4  1  0.50000000  0.50000000  0.50000000  1.0
  Pd  Pd5  1  0.00000000  0.50000000  0.50000000  1.0
  Pd  Pd6  1  0.50000000  0.00000000  0.50000000  1.0
  Pd  Pd7  1  0.50000000  0.50000000  0.00000000  1.0

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