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GaCuBr3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1096988 · Space group: I4/mcm (#140)

Basic Information

Formula
GaCuBr3
MP-ID
mp-1096988
Elements
3
Sites
10
Density
4.4006
g/cm³
Volume
281.48
ų
Cell a
7.2406
Å
Cell b
7.2406
Å
Cell c
7.2406
Å
α Angle
116.29
°
β Angle
116.29
°
γ Angle
96.56
°
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
16.40 5.4046 5.7 (1,-1,0)
18.41 4.8184 15.9 (1,1,-1)
23.28 3.8216 69.2 (1,-1,1)
27.69 3.2215 100.0 (2,-1,-1)
29.84 2.9942 45.8 (2,0,-2)
33.15 2.7023 57.5 (2,-2,0)
37.20 2.4170 44.0 (2,-2,1)
37.32 2.4092 52.7 (2,2,-2)
38.18 2.3569 4.6 (3,-1,-1)
38.46 2.3408 40.7 (3,0,-2)
41.02 2.2005 1.1 (2,2,-3)
41.81 2.1604 46.5 (3,-1,-2)
43.72 2.0703 3.0 (3,-2,-1)
44.45 2.0380 24.2 (3,1,-3)
47.59 1.9108 3.3 (2,-2,2)
50.11 1.8204 8.5 (3,-2,-2)
50.67 1.8015 1.2 (3,-3,0)
50.77 1.7983 33.2 (2,2,-4)
51.45 1.7762 22.3 (3,-1,-3)
51.66 1.7693 1.8 (4,-1,-2)
53.63 1.7091 33.8 (3,-3,1)
53.72 1.7063 30.1 (4,0,-3)
54.37 1.6874 3.9 (4,-2,-1)
54.67 1.6789 14.3 (3,2,-4)
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Energy Properties

Formation Energy/atom
-0.49282
eV/atom
Energy/atom
-2.90045
eV/atom
Energy above Hull
0.4972
eV/atom
Uncorrected Energy
-2.5801
eV/atom
Volume/atom
28.15
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0002
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
4.0462
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
6.892%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5421
smaller = more stable mixing
VEC
5.800
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-1096988
Reference Citation

The crystal structure and related material properties of GaCuBr3 were obtained from the Materials Project database (MP-ID: mp-1096988, 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_GaCuBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.24061128
_cell_length_b   7.24061128
_cell_length_c   7.24061128
_cell_angle_alpha   116.28607754
_cell_angle_beta   116.28607754
_cell_angle_gamma   96.56286675
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaCuBr3
_chemical_formula_sum   'Ga2 Cu2 Br6'
_cell_volume   281.48495472
_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
  Ga  Ga0  1  0.50000000  0.50000000  0.00000000  1.0
  Ga  Ga1  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu2  1  0.25000000  0.75000000  0.50000000  1.0
  Cu  Cu3  1  0.75000000  0.25000000  0.50000000  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  0.15235200  0.65235200  0.80470500  1.0
  Br  Br7  1  0.84764800  0.34764800  0.19529500  1.0
  Br  Br8  1  0.65235200  0.84764800  0.50000000  1.0
  Br  Br9  1  0.34764800  0.15235200  0.50000000  1.0
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