material

AgO

ID:

mp-499

DOI:

10.17188/1208544

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.

Tags: Silver oxide (1/1) High pressure experimental phase Silver silver(III) oxide Silver(II) oxide

Material Details

Final Magnetic Moment
-0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-0.454 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
< 0.001 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
6.78 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
AgO
Band Gap
0.000 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
Cccm [66]
Hall
-C 2 2c
Point Group
mmm
Crystal System
orthorhombic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.025 185.0
BaF2 (mp-1029) <1 0 0> <0 1 1> 0.061 197.4
InP (mp-20351) <1 1 1> <1 0 0> 0.086 246.8
TeO2 (mp-2125) <0 1 0> <1 0 0> 0.105 137.1
LiAlO2 (mp-3427) <0 0 1> <0 1 1> 0.106 164.5
TiO2 (mp-2657) <0 0 1> <1 1 0> 0.119 259.0
SiC (mp-11714) <1 0 0> <0 0 1> 0.121 280.7
AlN (mp-661) <0 0 1> <1 0 0> 0.179 109.7
ZrO2 (mp-2858) <0 0 1> <0 1 1> 0.210 164.5
Te2Mo (mp-602) <0 0 1> <1 0 1> 0.226 174.5
GaN (mp-804) <1 0 1> <0 0 1> 0.231 172.7
SiC (mp-8062) <1 1 0> <0 0 1> 0.266 108.0
C (mp-48) <0 0 1> <1 0 1> 0.304 104.7
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.318 151.2
Mg (mp-153) <1 0 0> <1 1 1> 0.334 299.8
NdGaO3 (mp-3196) <1 0 0> <0 1 0> 0.344 173.8
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.355 82.3
Te2Mo (mp-602) <1 0 1> <0 1 0> 0.360 223.4
CdTe (mp-406) <1 1 0> <1 1 0> 0.361 185.0
SrTiO3 (mp-4651) <0 0 1> <0 1 0> 0.365 124.1
AlN (mp-661) <1 0 1> <0 1 1> 0.369 197.4
CdWO4 (mp-19387) <1 1 1> <1 1 1> 0.380 257.0
YVO4 (mp-19133) <0 0 1> <1 0 1> 0.383 104.7
Cu (mp-30) <1 0 0> <1 0 1> 0.390 104.7
YVO4 (mp-19133) <1 0 1> <1 0 1> 0.401 69.8
GdScO3 (mp-5690) <1 1 1> <0 0 1> 0.408 215.9
LiNbO3 (mp-3731) <1 1 1> <0 0 1> 0.414 129.6
KCl (mp-23193) <1 1 0> <0 0 1> 0.430 172.7
GaSe (mp-1943) <1 1 1> <0 0 1> 0.458 237.5
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.463 219.4
YVO4 (mp-19133) <1 1 0> <0 1 0> 0.478 322.7
InSb (mp-20012) <1 1 0> <1 1 0> 0.483 185.0
Au (mp-81) <1 0 0> <0 1 1> 0.485 263.2
MoSe2 (mp-1634) <1 0 1> <0 0 1> 0.505 259.1
ZrO2 (mp-2858) <1 1 -1> <0 1 1> 0.513 230.3
TiO2 (mp-390) <1 1 0> <0 0 1> 0.530 259.1
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.625 219.4
InAs (mp-20305) <1 1 1> <0 1 0> 0.652 198.6
ZnTe (mp-2176) <1 1 1> <0 1 0> 0.713 198.6
CaCO3 (mp-3953) <0 0 1> <0 1 0> 0.780 198.6
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.785 86.4
WS2 (mp-224) <1 0 1> <1 0 1> 0.798 139.6
BN (mp-984) <1 1 1> <0 1 0> 0.798 273.1
Ni (mp-23) <1 1 0> <1 0 1> 0.831 34.9
TePb (mp-19717) <1 1 0> <1 1 0> 0.838 185.0
Ag (mp-124) <1 1 0> <1 0 0> 0.849 219.4
C (mp-66) <1 1 1> <0 1 0> 0.869 198.6
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.889 219.4
PbS (mp-21276) <1 1 1> <1 0 0> 0.896 246.8
ZrO2 (mp-2858) <0 1 1> <0 1 1> 0.937 197.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
129 71 94 0 0 -1
71 129 94 0 0 -1
94 94 192 0 0 -1
0 0 0 8 -0 0
0 0 0 -0 8 0
-1 -1 -1 0 0 4
Compliance Tensor Sij (10-12Pa-1)
13.1 -3.9 -4.5 0 0 0.2
-3.9 13.1 -4.5 0 0 1.6
-4.5 -4.5 9.6 0 0 -0.1
0 0 0 129.2 0.9 0
0 0 0 0.9 129.2 0
0.2 1.6 -0.1 0 0 237.6
Shear Modulus GV
17 GPa
Bulk Modulus KV
107 GPa
Shear Modulus GR
9 GPa
Bulk Modulus KR
100 GPa
Shear Modulus GVRH
13 GPa
Bulk Modulus KVRH
103 GPa
Elastic Anisotropy
4.49
Poisson's Ratio
0.44

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CuPtO2 (mp-997098) 0.3027 0.007 3
CuPdO2 (mp-997012) 0.3060 0.000 3
LiAgO2 (mp-996988) 0.3617 0.046 3
AgAuO2 (mp-996977) 0.3246 0.032 3
LiAuO2 (mp-996959) 0.3705 0.000 3
Cu2SiNiS4 (mp-1078922) 0.5563 0.288 4
PtO (mp-7947) 0.2556 0.144 2
AgO (mp-1065190) 0.1593 0.000 2
CuO (mp-1692) 0.2790 0.000 2
CuO (mp-1064456) 0.1984 0.000 2
CuO (mp-704645) 0.2284 0.001 2
Ge (mp-137) 0.7297 0.144 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: O Ag
Final Energy/Atom
-3.9868 eV
Corrected Energy
-34.7038 eV
-34.7038 eV = -31.8946 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 27667
  • 69095
  • 43741
  • 27659
  • 605625
Submitted by
User remarks:
  • High pressure experimental phase
  • Silver(II) oxide

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)