PPb2Br

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201777 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

PPb2Br

MP-ID

mp-3201777

Elements

Sites

Density

7.3428

g/cm³

Volume

118.79

Å³

Cell a

7.9127

Cell b

7.9127

Cell c

7.9127

α Angle

31.32

β Angle

31.32

γ Angle

31.32

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
11.77	7.5186	6.6	(1,1,1)
23.67	3.7593	17.0	(2,2,2)
24.39	3.6502	2.5	(0,0,1)
24.39	3.6502	5.0	(1,0,0)
25.34	3.5148	22.9	(1,1,0)
25.34	3.5148	45.7	(1,0,1)
28.87	3.0929	50.0	(1,1,2)
28.87	3.0929	100.0	(2,1,1)
31.27	2.8604	9.6	(2,2,1)
31.27	2.8604	19.1	(2,1,2)
35.83	2.5062	15.3	(3,3,3)
37.00	2.4297	13.2	(3,2,2)
40.22	2.2424	14.2	(3,3,2)
40.22	2.2424	28.4	(3,2,3)
42.32	2.1356	40.3	(1,0,-1)
42.32	2.1356	20.1	(1,-1,0)
44.08	2.0544	1.1	(2,1,0)
47.20	1.9258	2.7	(4,3,3)
48.43	1.8797	3.9	(4,4,4)
49.06	1.8569	10.9	(3,2,1)
49.06	1.8569	5.4	(3,1,2)
49.97	1.8251	4.0	(0,0,2)
49.97	1.8251	8.0	(2,0,0)
50.92	1.7934	4.1	(4,4,3)

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Energy Properties

Formation Energy/atom

-0.44802

eV/atom

Energy/atom

-34.15583

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.1558

eV/atom

Volume/atom

29.70

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pb · 0.500

Element Family

PostTransition-Noble

Solute Fraction

0.500

Interstitial Fraction

0.250

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

0.2790

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.774%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2985

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.820

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.634

Family

Interstitial Alloy

Matrix Element

Pb · 0.500

Related Tasks

Related computation task IDs (1)

aaahaejh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201777

Reference Citation

The crystal structure and related material properties of PPb2Br were obtained from the Materials Project database (MP-ID: mp-3201777, 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_PPb2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.91271657
_cell_length_b   7.91271675
_cell_length_c   7.91271645
_cell_angle_alpha   31.31622778
_cell_angle_beta   31.31622790
_cell_angle_gamma   31.31621812
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PPb2Br
_chemical_formula_sum   'P1 Pb2 Br1'
_cell_volume   118.78890295
_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
  P  P0  1  0.50000000  0.50000000  0.50000000  1.0
  Pb  Pb1  1  0.23482037  0.23482037  0.23482037  1.0
  Pb  Pb2  1  0.76517963  0.76517963  0.76517963  1.0
  Br  Br3  1  0.00000000  0.00000000  0.00000000  1.0

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