AlB2Pb

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-631514 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

AlB2Pb

MP-ID

mp-631514

Elements

Sites

Density

6.4980

g/cm³

Volume

65.37

Å³

Cell a

4.5217

Cell b

4.5217

Cell c

4.5217

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
24.11	3.6919	100.0	(1,1,1)
27.90	3.1973	42.9	(1,1,0)
39.87	2.2608	65.9	(2,1,1)
47.14	1.9280	53.7	(2,2,1)
49.37	1.8460	12.6	(2,2,2)
57.66	1.5986	11.2	(2,2,0)
63.40	1.4670	22.7	(3,2,2)
65.25	1.4299	16.8	(3,2,1)
72.40	1.3053	23.2	(3,3,2)
77.58	1.2306	17.4	(3,3,3)
86.00	1.1304	7.7	(4,2,2)

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Energy Properties

Formation Energy/atom

1.76280

eV/atom

Energy/atom

-17.66468

eV/atom

Energy above Hull

1.8132

eV/atom

Uncorrected Energy

-3.4309

eV/atom

Volume/atom

16.34

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0244

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000370

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

13.8902

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

29.163%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2570

smaller = more stable mixing

VEC

3.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.970

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.309

Family

Interstitial Alloy

Matrix Element

B · 0.500

Related Tasks

Related computation task IDs (5)

aaadcyth aaadnuxe aaaduuqw aaaeteld aaafjdes

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631514

Reference Citation

The crystal structure and related material properties of AlB2Pb were obtained from the Materials Project database (MP-ID: mp-631514, 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…

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Raw CIF Data

# generated using pymatgen
data_AlB2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52164805
_cell_length_b   4.52164805
_cell_length_c   4.52164805
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlB2Pb
_chemical_formula_sum   'Al1 B2 Pb1'
_cell_volume   65.36951590
_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
  Al  Al0  1  0.50000000  0.50000000  0.50000000  1.0
  B  B1  1  0.00000000  0.00000000  0.00000000  1.0
  B  B2  1  0.25000000  0.25000000  0.25000000  1.0
  Pb  Pb3  1  0.75000000  0.75000000  0.75000000  1.0

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