ScBPd3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1017631 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

ScBPd3

MP-ID

mp-1017631

Elements

Sites

Density

8.1991

g/cm³

Volume

75.95

Å³

Cell a

4.2350

Cell b

4.2350

Cell c

4.2350

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
20.98	4.2350	12.8	(1,0,0)
29.84	2.9946	6.0	(1,1,0)
36.76	2.4451	100.0	(1,1,1)
42.70	2.1175	53.0	(2,0,0)
48.04	1.8939	5.5	(2,1,0)
52.96	1.7289	2.7	(2,1,1)
61.98	1.4973	33.8	(2,2,0)
66.20	1.4117	2.7	(2,2,1)
70.29	1.3392	1.2	(3,1,0)
74.28	1.2769	36.3	(3,1,1)
78.19	1.2225	11.3	(2,2,2)
82.04	1.1746	1.2	(3,2,0)
85.86	1.1318	1.5	(3,2,1)

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Energy Properties

Formation Energy/atom

-0.55841

eV/atom

Energy/atom

-18.08365

eV/atom

Energy above Hull

0.1569

eV/atom

Uncorrected Energy

-6.2546

eV/atom

Volume/atom

15.19

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

153.391

GPa

G_VRH

20.837

GPa

Young's Modulus E

59.803

GPa

Poisson Ratio ν

0.435

Pugh Ratio K/G

7.361

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

14.771

Lame λ

139.500

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

0.3025

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.645%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3259

smaller = more stable mixing

VEC

7.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-50.399

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.470

Family

Interstitial Alloy

Matrix Element

Pd · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

14.7710

Homogeneous Poisson ν

0.4350

Debye Temperature

217.9

Sound Velocity

1,813.2

m/s

Homogeneity

0.4350

Related Tasks

Related computation task IDs (5)

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Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017631

Reference Citation

The crystal structure and related material properties of ScBPd3 were obtained from the Materials Project database (MP-ID: mp-1017631, 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_ScBPd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.23495700
_cell_length_b   4.23495700
_cell_length_c   4.23495700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScBPd3
_chemical_formula_sum   'Sc1 B1 Pd3'
_cell_volume   75.95336425
_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
  B  B1  1  0.50000000  0.50000000  0.50000000  1.0
  Pd  Pd2  1  0.00000000  0.50000000  0.50000000  1.0
  Pd  Pd3  1  0.50000000  0.50000000  0.00000000  1.0
  Pd  Pd4  1  0.50000000  0.00000000  0.50000000  1.0

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