material

AgO

ID:

mp-499

DOI:

10.17188/1208544


Tags: Silver oxide (1/1)

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
Unknown
Formation Energy / Atom
-0.454 eV

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

Energy Above Hull / Atom
0.000 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
6.79 g/cm3

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

Decomposes To
Stable
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 ↑ ↓

  • 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

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
108
U Values
--
Pseudopotentials
VASP PAW: O Ag
Final Energy/Atom
-3.9870 eV
Corrected Energy
-17.3525 eV
-17.3525 eV = -15.9479 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 43741

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)