Basic Information
Formula
AgAuO2
MP-ID
mp-996977
Elements
3
Sites
8
Density
8.9475
g/cm³
Volume
125.02
ų
Cell a
6.4046
Å
Cell b
6.4046
Å
Cell c
6.4046
Å
α Angle
136.01
°
β Angle
136.01
°
γ Angle
63.96
°
Space Group
I4_122
Point Group
422
Crystal System
Tetragonal
Bravais Lattice
tI
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 21)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 20.23 | 4.3886 | 11.1 | (1,0,-1) |
| 30.94 | 2.8905 | 3.3 | (2,1,-2) |
| 31.08 | 2.8773 | 100.0 | (2,0,-1) |
| 32.98 | 2.7163 | 17.0 | (2,2,-2) |
| 37.49 | 2.3987 | 24.5 | (1,-1,1) |
| 42.97 | 2.1048 | 3.0 | (2,-1,-1) |
| 45.84 | 1.9794 | 1.3 | (3,2,-3) |
| 49.37 | 1.8459 | 2.5 | (3,0,-2) |
| 50.78 | 1.7980 | 29.9 | (3,1,-3) |
| 54.07 | 1.6961 | 12.2 | (2,-2,0) |
| 57.71 | 1.5975 | 17.1 | (3,3,-4) |
| 60.66 | 1.5267 | 1.4 | (4,1,-3) |
| 63.69 | 1.4611 | 25.3 | (3,-1,-2) |
| 64.80 | 1.4387 | 10.3 | (4,0,-2) |
| 69.17 | 1.3581 | 2.9 | (4,4,-4) |
| 71.43 | 1.3207 | 1.0 | (3,-2,-1) |
| 80.00 | 1.1993 | 3.8 | (2,-2,2) |
| 81.43 | 1.1818 | 5.6 | (5,3,-5) |
| 83.05 | 1.1629 | 12.4 | (5,1,-4) |
| 88.28 | 1.1070 | 5.5 | (4,-2,-1) |
| 89.28 | 1.0971 | 4.7 | (4,0,-4) |
Energy Properties
Formation Energy/atom
-0.43530
eV/atom
Energy/atom
-4.43848
eV/atom
Energy above Hull
0.0343
eV/atom
Uncorrected Energy
-4.0950
eV/atom
Volume/atom
15.63
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
0.0026
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
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
2.1073
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
41.176%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6399
smaller = more stable mixing
VEC
7.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.750
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-996977
Reference Citation
The crystal structure and related material properties of AgAuO2 were obtained from the Materials Project database (MP-ID: mp-996977, 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_AgAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40462644
_cell_length_b 6.40462644
_cell_length_c 6.40462644
_cell_angle_alpha 136.01088905
_cell_angle_beta 136.01088905
_cell_angle_gamma 63.96350104
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgAuO2
_chemical_formula_sum 'Ag2 Au2 O4'
_cell_volume 125.02440962
_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 0.25000000 0.50000000 1.0
Ag Ag1 1 0.00000000 0.00000000 0.00000000 1.0
Au Au2 1 0.25000000 0.75000000 0.50000000 1.0
Au Au3 1 0.50000000 0.50000000 0.00000000 1.0
O O4 1 0.59487100 0.62500000 0.46987100 1.0
O O5 1 0.37500000 0.40512900 0.53012900 1.0
O O6 1 0.87500000 0.84487100 0.46987100 1.0
O O7 1 0.15512900 0.12500000 0.53012900 1.0
