AsPb2Br

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3203233 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

AsPb2Br

MP-ID

mp-3203233

Elements

Sites

Density

7.6255

g/cm³

Volume

123.95

Å³

Cell a

7.8799

Cell b

7.8799

Cell c

7.8799

α Angle

32.27

β Angle

32.27

γ Angle

32.27

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
11.86	7.4632	7.4	(1,1,1)
23.85	3.7316	6.5	(2,2,2)
24.79	3.5920	26.9	(1,1,0)
28.43	3.1397	100.0	(2,1,1)
30.90	2.8941	7.8	(2,2,1)
36.11	2.4877	4.8	(3,3,3)
36.76	2.4451	8.4	(3,2,2)
40.04	2.2519	20.9	(3,3,2)
40.04	2.2519	10.5	(2,3,3)
41.23	2.1897	40.4	(1,0,-1)
43.05	2.1011	2.1	(2,1,0)
47.14	1.9281	1.2	(4,3,3)
48.19	1.8885	3.4	(3,2,1)
48.19	1.8885	3.4	(3,1,2)
48.70	1.8697	1.6	(0,0,2)
48.70	1.8697	3.2	(2,0,0)
48.81	1.8658	3.7	(4,4,4)
50.84	1.7960	20.4	(2,2,0)
50.92	1.7935	7.1	(4,4,3)
52.40	1.7462	1.8	(3,1,1)
55.94	1.6437	8.4	(4,3,2)
56.41	1.6312	1.7	(3,1,3)
58.82	1.5699	3.4	(2,2,4)
58.82	1.5699	6.8	(4,2,2)

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Energy Properties

Formation Energy/atom

-0.50098

eV/atom

Energy/atom

-35.63515

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-35.6352

eV/atom

Volume/atom

30.99

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

0.000

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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.690%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3007

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.594

Family

Pb-rich Multi-Component

Matrix Element

Pb · 0.500

Related Tasks

Related computation task IDs (1)

aaahagnh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3203233

Reference Citation

The crystal structure and related material properties of AsPb2Br were obtained from the Materials Project database (MP-ID: mp-3203233, 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_AsPb2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.87984870
_cell_length_b   7.87984840
_cell_length_c   7.87984869
_cell_angle_alpha   32.26735439
_cell_angle_beta   32.26735501
_cell_angle_gamma   32.26735245
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AsPb2Br
_chemical_formula_sum   'As1 Pb2 Br1'
_cell_volume   123.95487613
_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
  As  As0  1  0.50000000  0.50000000  0.50000000  1.0
  Pb  Pb1  1  0.23675105  0.23675105  0.23675105  1.0
  Pb  Pb2  1  0.76324895  0.76324895  0.76324895  1.0
  Br  Br3  1  0.00000000  0.00000000  0.00000000  1.0

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