Basic Information
Formula
AgBrO2
MP-ID
mp-997047
Elements
3
Sites
8
Density
4.3794
g/cm³
Volume
166.66
ų
Cell a
3.5962
Å
Cell b
4.2150
Å
Cell c
11.0486
Å
α Angle
84.35
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mP
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 |
|---|---|---|---|
| 8.04 | 10.9949 | 100.0 | (0,0,1) |
| 16.12 | 5.4974 | 2.6 | (0,0,2) |
| 21.18 | 4.1945 | 1.4 | (0,1,0) |
| 24.29 | 3.6650 | 12.1 | (0,0,3) |
| 28.00 | 3.1868 | 4.5 | (0,1,-2) |
| 32.58 | 2.7487 | 6.1 | (0,0,4) |
| 32.80 | 2.7302 | 15.3 | (1,1,0) |
| 33.30 | 2.6903 | 31.3 | (1,1,1) |
| 34.03 | 2.6344 | 4.4 | (0,1,-3) |
| 34.96 | 2.5669 | 9.7 | (1,0,3) |
| 35.77 | 2.5102 | 5.2 | (1,1,2) |
| 37.31 | 2.4104 | 4.4 | (0,1,4) |
| 37.72 | 2.3851 | 5.1 | (1,1,-2) |
| 40.99 | 2.2018 | 1.9 | (0,1,-4) |
| 41.05 | 2.1990 | 1.4 | (0,0,5) |
| 41.34 | 2.1839 | 5.4 | (1,0,4) |
| 42.54 | 2.1252 | 8.7 | (1,1,-3) |
| 43.11 | 2.0985 | 4.5 | (0,2,1) |
| 44.60 | 2.0316 | 3.2 | (0,1,5) |
| 44.71 | 2.0271 | 5.0 | (0,2,2) |
| 44.78 | 2.0238 | 1.7 | (0,2,-1) |
| 45.29 | 2.0023 | 4.9 | (1,1,4) |
| 47.80 | 1.9028 | 1.2 | (0,2,3) |
| 47.92 | 1.8983 | 2.9 | (0,2,-2) |
Energy Properties
Formation Energy/atom
-0.20355
eV/atom
Energy/atom
-3.79750
eV/atom
Energy above Hull
0.1464
eV/atom
Uncorrected Energy
-3.7170
eV/atom
Volume/atom
20.83
ų
c/a Ratio
3.0723
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
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
0.6165
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-997047
Reference Citation
The crystal structure and related material properties of AgBrO2 were obtained from the Materials Project database (MP-ID: mp-997047, 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_AgBrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59624100
_cell_length_b 4.21501000
_cell_length_c 11.04855674
_cell_angle_alpha 84.34998156
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgBrO2
_chemical_formula_sum 'Ag2 Br2 O4'
_cell_volume 166.66251477
_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
Ag Ag0 1 0.75000000 0.85249600 0.90577100 1.0
Ag Ag1 1 0.25000000 0.14750400 0.09422900 1.0
Br Br2 1 0.75000000 0.63547900 0.15989500 1.0
Br Br3 1 0.25000000 0.36452100 0.84010500 1.0
O O4 1 0.75000000 0.19777800 0.52565400 1.0
O O5 1 0.25000000 0.07162100 0.41982900 1.0
O O6 1 0.75000000 0.92837900 0.58017100 1.0
O O7 1 0.25000000 0.80222200 0.47434600 1.0
