HPbI3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1004524 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

HPbI3

MP-ID

mp-1004524

Elements

Sites

Density

4.0167

g/cm³

Volume

243.46

Å³

Cell a

6.2442

Cell b

6.2442

Cell c

6.2442

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 23)

2θ	d (Å)	I	hkl
14.18	6.2442	100.0	(1,0,0)
20.11	4.4153	5.0	(1,1,0)
24.70	3.6051	11.1	(1,1,1)
28.59	3.1221	61.5	(2,0,0)
32.05	2.7925	58.0	(2,1,0)
35.21	2.5492	2.8	(2,1,1)
40.88	2.2077	46.9	(2,2,0)
43.48	2.0814	31.7	(3,0,0)
45.96	1.9746	1.4	(3,1,0)
48.34	1.8827	4.7	(3,1,1)
50.64	1.8026	16.8	(2,2,2)
52.87	1.7318	14.4	(3,2,0)
55.03	1.6688	1.7	(3,2,1)
59.19	1.5611	7.9	(4,0,0)
61.20	1.5144	18.6	(3,2,2)
65.12	1.4325	1.8	(3,3,1)
67.03	1.3963	21.7	(4,2,0)
68.91	1.3626	13.2	(4,2,1)
74.43	1.2746	16.2	(4,2,2)
76.24	1.2488	6.3	(4,3,0)
79.81	1.2017	1.3	(3,3,3)
83.34	1.1595	12.2	(4,3,2)
88.60	1.1038	5.4	(4,4,0)

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Energy Properties

Formation Energy/atom

0.03799

eV/atom

Energy/atom

-2.29798

eV/atom

Energy above Hull

0.6631

eV/atom

Uncorrected Energy

-2.0706

eV/atom

Volume/atom

48.69

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.2013

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004930

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

I · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.389%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1978

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

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.334

Family

I-rich Multi-Component

Matrix Element

I · 0.600

Related Tasks

Related computation task IDs (5)

aaadbceh aaadoeeq aaadupns aaaepvqi aaafbcyx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1004524

Reference Citation

The crystal structure and related material properties of HPbI3 were obtained from the Materials Project database (MP-ID: mp-1004524, 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_HPbI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.24421300
_cell_length_b   6.24421300
_cell_length_c   6.24421300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HPbI3
_chemical_formula_sum   'H1 Pb1 I3'
_cell_volume   243.46308867
_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
  H  H0  1  0.50000000  0.50000000  0.50000000  1.0
  Pb  Pb1  1  0.00000000  0.00000000  0.00000000  1.0
  I  I2  1  0.00000000  0.00000000  0.50000000  1.0
  I  I3  1  0.00000000  0.50000000  0.00000000  1.0
  I  I4  1  0.50000000  0.00000000  0.00000000  1.0

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