ScBPt3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1018627 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

ScBPt3

MP-ID

mp-1018627

Elements

Sites

Density

13.7478

g/cm³

Volume

77.43

Å³

Cell a

4.2622

Cell b

4.2622

Cell c

4.2622

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
20.84	4.2622	19.6	(1,0,0)
29.64	3.0138	13.0	(1,1,0)
36.51	2.4608	100.0	(1,1,1)
42.42	2.1311	52.1	(2,0,0)
47.71	1.9061	9.3	(2,1,0)
52.60	1.7400	5.9	(2,1,1)
61.54	1.5069	34.8	(2,2,0)
65.73	1.4207	4.6	(2,2,1)
69.78	1.3478	2.6	(3,1,0)
73.73	1.2851	39.3	(3,1,1)
77.60	1.2304	11.9	(2,2,2)
81.41	1.1821	2.1	(3,2,0)
85.18	1.1391	3.2	(3,2,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.63609

eV/atom

Energy/atom

-6.88114

eV/atom

Energy above Hull

0.1959

eV/atom

Uncorrected Energy

-6.8811

eV/atom

Volume/atom

15.49

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

187.164

GPa

G_VRH

0.718

GPa

Young's Modulus E

GPa

Poisson Ratio ν

0.498

Pugh Ratio K/G

260.674

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

-10.307

Lame λ

186.685

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pt · 0.600

Element Family

5d-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

0.3145

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.670%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3563

smaller = more stable mixing

VEC

7.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-51.683

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.444

Family

Interstitial Alloy

Matrix Element

Pt · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-10.3070

Homogeneous Poisson ν

0.4980

Homogeneity

0.4980

Related Tasks

Related computation task IDs (5)

aaaddgxq aaadobfx aaaduoie aaaetiji aaafjbhs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018627

Reference Citation

The crystal structure and related material properties of ScBPt3 were obtained from the Materials Project database (MP-ID: mp-1018627, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_ScBPt3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.26215600
_cell_length_b   4.26215600
_cell_length_c   4.26215600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScBPt3
_chemical_formula_sum   'Sc1 B1 Pt3'
_cell_volume   77.42621409
_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
  Pt  Pt2  1  0.00000000  0.50000000  0.50000000  1.0
  Pt  Pt3  1  0.50000000  0.50000000  0.00000000  1.0
  Pt  Pt4  1  0.50000000  0.00000000  0.50000000  1.0

Get direct link