Basic Information
Formula
CuBrO2
MP-ID
mp-996993
Elements
3
Sites
4
Density
5.2748
g/cm³
Volume
55.23
ų
Cell a
3.5451
Å
Cell b
3.5451
Å
Cell c
5.9017
Å
α Angle
86.12
°
β Angle
86.12
°
γ Angle
48.31
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 27.65 | 3.2259 | 100.0 | (1,1,0) |
| 30.37 | 2.9428 | 51.8 | (0,0,2) |
| 30.60 | 2.9216 | 3.6 | (1,1,1) |
| 32.63 | 2.7444 | 1.1 | (1,1,-1) |
| 33.88 | 2.6459 | 7.0 | (1,0,0) |
| 36.82 | 2.4412 | 83.4 | (1,0,1) |
| 37.70 | 2.3863 | 48.2 | (1,0,-1) |
| 39.91 | 2.2590 | 19.8 | (1,1,2) |
| 43.12 | 2.0980 | 31.9 | (1,1,-2) |
| 46.28 | 1.9618 | 1.7 | (0,0,3) |
| 54.45 | 1.6851 | 34.3 | (2,1,1) |
| 56.39 | 1.6317 | 16.5 | (2,1,-1) |
| 57.10 | 1.6129 | 7.7 | (2,2,0) |
| 57.64 | 1.5993 | 26.7 | (1,0,3) |
| 59.51 | 1.5535 | 24.6 | (1,0,-3) |
| 63.19 | 1.4714 | 6.6 | (0,0,4) |
| 63.71 | 1.4608 | 7.2 | (2,2,2) |
| 64.11 | 1.4526 | 1.1 | (2,1,-2) |
| 64.21 | 1.4506 | 10.0 | (1,-1,0) |
| 68.05 | 1.3778 | 7.6 | (1,1,4) |
| 68.36 | 1.3722 | 8.1 | (2,2,-2) |
| 70.45 | 1.3367 | 9.7 | (2,1,3) |
| 71.28 | 1.3230 | 11.8 | (2,0,0) |
| 72.57 | 1.3027 | 3.5 | (1,1,-4) |
Energy Properties
Formation Energy/atom
-0.55525
eV/atom
Energy/atom
-4.46327
eV/atom
Energy above Hull
0.0399
eV/atom
Uncorrected Energy
-9.2583
eV/atom
Volume/atom
13.81
ų
c/a Ratio
1.6648
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.2263
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.004100
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000
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
34.261%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6289
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-996993
Reference Citation
The crystal structure and related material properties of CuBrO2 were obtained from the Materials Project database (MP-ID: mp-996993, 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_CuBrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54512342
_cell_length_b 3.54512342
_cell_length_c 5.90173147
_cell_angle_alpha 86.12196163
_cell_angle_beta 86.12196163
_cell_angle_gamma 48.30538576
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuBrO2
_chemical_formula_sum 'Cu1 Br1 O2'
_cell_volume 55.23221103
_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
Cu Cu0 1 0.50000000 0.50000000 0.00000000 1.0
Br Br1 1 -0.00000000 -0.00000000 0.50000000 1.0
O O2 1 0.90205182 0.90205182 0.82974883 1.0
O O3 1 0.09794818 0.09794818 0.17025117 1.0
