Basic Information
Formula
AuBrO2
MP-ID
mp-997040
Elements
3
Sites
8
Density
5.4769
g/cm³
Volume
187.29
ų
Cell a
10.9858
Å
Cell b
10.9858
Å
Cell c
3.6205
Å
α Angle
88.95
°
β Angle
88.95
°
γ Angle
154.52
°
Space Group
C2/c
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 |
|---|---|---|---|
| 8.25 | 10.7154 | 100.0 | (1,-1,0) |
| 16.55 | 5.3577 | 16.2 | (2,-2,0) |
| 22.22 | 3.9999 | 6.8 | (2,-1,0) |
| 24.93 | 3.5718 | 2.8 | (3,-3,0) |
| 26.06 | 3.4193 | 1.8 | (1,-1,1) |
| 29.86 | 2.9926 | 2.0 | (2,-2,1) |
| 29.95 | 2.9837 | 22.5 | (1,0,1) |
| 32.24 | 2.7762 | 6.9 | (2,-1,1) |
| 32.47 | 2.7578 | 3.9 | (1,0,-1) |
| 33.45 | 2.6789 | 4.9 | (4,-4,0) |
| 34.61 | 2.5915 | 10.9 | (2,-1,-1) |
| 36.45 | 2.4650 | 3.5 | (3,-2,1) |
| 37.25 | 2.4139 | 1.2 | (1,1,0) |
| 38.22 | 2.3548 | 4.5 | (2,0,0) |
| 38.59 | 2.3329 | 10.8 | (3,-2,-1) |
| 41.01 | 2.2008 | 8.9 | (3,-1,0) |
| 42.08 | 2.1475 | 2.3 | (4,-3,1) |
| 42.17 | 2.1431 | 5.1 | (5,-5,0) |
| 43.99 | 2.0585 | 7.2 | (4,-3,-1) |
| 45.35 | 2.0000 | 7.3 | (4,-2,0) |
| 48.74 | 1.8682 | 5.9 | (5,-4,1) |
| 50.46 | 1.8087 | 1.2 | (5,-4,-1) |
| 50.92 | 1.7932 | 2.6 | (5,-3,0) |
| 51.15 | 1.7859 | 1.8 | (6,-6,0) |
Energy Properties
Formation Energy/atom
-0.11703
eV/atom
Energy/atom
-3.81872
eV/atom
Energy above Hull
0.2764
eV/atom
Uncorrected Energy
-3.7382
eV/atom
Volume/atom
23.41
ų
c/a Ratio
0.3296
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0008
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
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
38.239%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3756
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-997040
Reference Citation
The crystal structure and related material properties of AuBrO2 were obtained from the Materials Project database (MP-ID: mp-997040, 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_AuBrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.98579985
_cell_length_b 10.98579985
_cell_length_c 3.62052582
_cell_angle_alpha 88.94605174
_cell_angle_beta 88.94605174
_cell_angle_gamma 154.52399645
_symmetry_Int_Tables_number 1
_chemical_formula_structural AuBrO2
_chemical_formula_sum 'Au2 Br2 O4'
_cell_volume 187.29292962
_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
Au Au0 1 0.50000000 0.00000000 0.00000000 1.0
Au Au1 1 0.00000000 0.50000000 0.50000000 1.0
Br Br2 1 0.34542000 0.65458000 0.25000000 1.0
Br Br3 1 0.65458000 0.34542000 0.75000000 1.0
O O4 1 0.90320000 0.84128000 0.26427000 1.0
O O5 1 0.84128000 0.90320000 0.76427000 1.0
O O6 1 0.09680000 0.15872000 0.73573000 1.0
O O7 1 0.15872000 0.09680000 0.23573000 1.0
