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CuPbBr3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1096790 · Space group: I4/mcm (#140)

Basic Information

Formula
CuPbBr3
MP-ID
mp-1096790
Elements
3
Sites
10
Density
4.6447
g/cm³
Volume
364.99
ų
Cell a
7.9980
Å
Cell b
7.9980
Å
Cell c
7.9980
Å
α Angle
119.40
°
β Angle
119.40
°
γ Angle
91.04
°
Space Group
I4/mcm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
15.53 5.7068 58.5 (0,0,1)
15.82 5.6037 53.2 (1,1,-1)
22.03 4.0353 100.0 (1,-1,1)
22.23 3.9984 35.8 (1,1,0)
25.93 3.4355 47.2 (1,0,1)
31.35 2.8534 61.5 (0,0,2)
31.94 2.8018 57.6 (2,2,-2)
34.55 2.5957 21.9 (2,1,0)
35.16 2.5521 62.8 (1,-1,2)
35.30 2.5427 3.1 (1,1,1)
35.70 2.5151 16.2 (2,2,-1)
38.77 2.3226 81.5 (2,0,1)
39.14 2.3015 46.1 (3,1,-1)
41.12 2.1950 2.1 (1,0,2)
44.93 2.0177 8.3 (2,-2,2)
45.36 1.9992 44.3 (2,2,0)
47.13 1.9282 3.3 (2,-1,2)
47.34 1.9201 1.4 (2,1,1)
47.77 1.9042 8.6 (3,2,-1)
47.92 1.8983 1.5 (3,-1,1)
48.23 1.8868 51.9 (3,1,0)
48.75 1.8679 3.2 (3,3,-3)
50.58 1.8046 36.6 (1,-1,3)
51.48 1.7752 4.2 (3,3,-2)
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Energy Properties

Formation Energy/atom
-0.51728
eV/atom
Energy/atom
-3.06182
eV/atom
Energy above Hull
0.4658
eV/atom
Uncorrected Energy
-2.7414
eV/atom
Volume/atom
36.50
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
Yes
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0005
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Br · 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
4.5362
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
17.941%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4357
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.960
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8650
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.374
Family
Br-rich Multi-Component
Matrix Element
Br · 0.600

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1096790
Reference Citation

The crystal structure and related material properties of CuPbBr3 were obtained from the Materials Project database (MP-ID: mp-1096790, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_CuPbBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.99802508
_cell_length_b   7.99802508
_cell_length_c   7.99802508
_cell_angle_alpha   119.39891452
_cell_angle_beta   119.39891452
_cell_angle_gamma   91.04430225
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuPbBr3
_chemical_formula_sum   'Cu2 Pb2 Br6'
_cell_volume   364.99181922
_cell_formula_units_Z   2
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
  Cu  Cu0  1  0.25000000  0.75000000  0.50000000  1.0
  Cu  Cu1  1  0.75000000  0.25000000  0.50000000  1.0
  Pb  Pb2  1  0.50000000  0.50000000  0.00000000  1.0
  Pb  Pb3  1  0.00000000  0.00000000  0.00000000  1.0
  Br  Br4  1  0.75000000  0.75000000  0.00000000  1.0
  Br  Br5  1  0.25000000  0.25000000  0.00000000  1.0
  Br  Br6  1  0.14954200  0.64954200  0.79908300  1.0
  Br  Br7  1  0.85045800  0.35045800  0.20091700  1.0
  Br  Br8  1  0.64954200  0.85045800  0.50000000  1.0
  Br  Br9  1  0.35045800  0.14954200  0.50000000  1.0
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