SiBPb

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-631526 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

SiBPb

MP-ID

mp-631526

Elements

Sites

Density

6.4797

g/cm³

Volume

63.07

Å³

Cell a

4.4679

Cell b

4.4679

Cell c

4.4679

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

Bravais Lattice

Stability

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 11)

2θ	d (Å)	I	hkl
24.40	3.6480	100.0	(1,1,1)
28.25	3.1593	45.6	(1,1,0)
40.37	2.2340	61.4	(2,1,1)
47.74	1.9051	53.0	(2,2,1)
50.00	1.8240	13.1	(2,2,2)
58.42	1.5797	10.5	(2,2,0)
64.26	1.4496	22.3	(3,1,1)
66.14	1.4129	17.3	(3,2,1)
73.41	1.2898	21.8	(3,3,2)
78.69	1.2160	17.2	(3,3,3)
87.29	1.1170	7.3	(4,2,2)

Get direct link

Energy Properties

Formation Energy/atom

1.41117

eV/atom

Energy/atom

-22.72391

eV/atom

Energy above Hull

1.4308

eV/atom

Uncorrected Energy

-3.8595

eV/atom

Volume/atom

21.02

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0125

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000200

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.333

Element Family

Metalloid-Nonmetal

Solute Fraction

0.667

Interstitial Fraction

0.667

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

16.0782

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.850%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1791

smaller = more stable mixing

VEC

3.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.878

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.230

Family

Si-rich Multi-Component

Matrix Element

Si · 0.333

Related Tasks

Related computation task IDs (5)

aaaddick aaadostj aaaduqjk aaaetrzc aaafsjer

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631526

Reference Citation

The crystal structure and related material properties of SiBPb were obtained from the Materials Project database (MP-ID: mp-631526, 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_SiBPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.46792349
_cell_length_b   4.46792349
_cell_length_c   4.46792349
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiBPb
_chemical_formula_sum   'Si1 B1 Pb1'
_cell_volume   63.06700188
_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
  Si  Si0  1  0.75000000  0.75000000  0.75000000  1.0
  B  B1  1  0.00000000  0.00000000  0.00000000  1.0
  Pb  Pb2  1  0.50000000  0.50000000  0.50000000  1.0

Get direct link