AgAuO2
弹性数据 ELAMP-ID: mp-996983 · Space group: P2_1/c (#14)
Basic Information
Formula
AgAuO2
MP-ID
mp-996983
Elements
3
Sites
8
Density
9.6672
g/cm³
Volume
115.72
ų
Cell a
3.8788
Å
Cell b
5.4793
Å
Cell c
5.6116
Å
α Angle
104.01
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mP
Stability
Yes
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 |
|---|---|---|---|
| 16.28 | 5.4446 | 21.5 | (0,0,1) |
| 28.25 | 3.1591 | 1.4 | (1,0,1) |
| 28.49 | 3.1335 | 9.8 | (1,1,0) |
| 30.83 | 2.9007 | 100.0 | (1,1,-1) |
| 32.90 | 2.7223 | 37.0 | (0,0,2) |
| 33.72 | 2.6581 | 33.6 | (0,2,0) |
| 33.75 | 2.6556 | 1.8 | (0,2,-1) |
| 35.02 | 2.5623 | 79.9 | (1,1,1) |
| 40.68 | 2.2177 | 3.4 | (1,1,-2) |
| 41.24 | 2.1889 | 1.9 | (0,2,1) |
| 41.33 | 2.1846 | 26.7 | (0,2,-2) |
| 46.84 | 1.9394 | 14.0 | (2,0,0) |
| 47.25 | 1.9236 | 2.9 | (1,1,2) |
| 49.92 | 1.8270 | 1.9 | (2,0,1) |
| 53.71 | 1.7065 | 13.0 | (0,2,2) |
| 53.83 | 1.7031 | 1.6 | (0,2,-3) |
| 54.71 | 1.6777 | 21.3 | (1,1,-3) |
| 55.80 | 1.6475 | 20.2 | (1,3,-1) |
| 57.15 | 1.6119 | 1.5 | (1,3,0) |
| 58.43 | 1.5796 | 19.1 | (2,0,2) |
| 58.95 | 1.5667 | 18.9 | (2,2,0) |
| 58.97 | 1.5662 | 1.9 | (2,2,-1) |
| 59.91 | 1.5440 | 1.6 | (1,3,-2) |
| 62.72 | 1.4815 | 13.3 | (1,1,3) |
Energy Properties
Formation Energy/atom
-0.46954
eV/atom
Energy/atom
-4.47273
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.2066
eV/atom
Volume/atom
14.46
ų
c/a Ratio
1.4467
Electronic Properties
Metallic
Non-metal
Band Gap
0.618
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
63.604
GPa
GVRH
17.878
GPa
Young's Modulus E
49.039
GPa
Poisson Ratio ν
0.371
Pugh Ratio K/G
3.558
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
5.076
Lame λ
51.685
GPa
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
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
5.0760
Homogeneous Poisson ν
0.3710
Debye Temperature
193.7
K
Sound Velocity
1,533.4
m/s
Homogeneity
0.3710
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-996983
Reference Citation
The crystal structure and related material properties of AgAuO2 were obtained from the Materials Project database (MP-ID: mp-996983, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_AgAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87882231
_cell_length_b 5.47932747
_cell_length_c 5.61158550
_cell_angle_alpha 104.01203467
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgAuO2
_chemical_formula_sum 'Ag2 Au2 O4'
_cell_volume 115.71618055
_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 0.50000000 0.00000000 0.50000000 1.0
Ag Ag1 1 -0.00000000 0.50000000 0.50000000 1.0
Au Au2 1 0.50000000 0.50000000 -0.00000000 1.0
Au Au3 1 -0.00000000 0.00000000 -0.00000000 1.0
O O4 1 0.20574577 0.77745314 0.20016493 1.0
O O5 1 0.70574577 0.72254686 0.79983507 1.0
O O6 1 0.79425423 0.22254686 0.79983507 1.0
O O7 1 0.29425423 0.27745314 0.20016493 1.0
