material

Ag2SeO3

ID:

mp-16913

DOI:

10.17188/1192233


Tags: Disilver selenate(IV)

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
-0.840 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
6.00 g/cm3

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

Decomposes To
Stable
Band Gap
1.700 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
P21/c [14]
Hall
-P 2ybc
Point Group
2/m
Crystal System
monoclinic

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]
TiO2 (mp-2657) <1 0 1> <0 1 0> 0.002 334.6
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.006 227.6
SiC (mp-11714) <1 0 0> <1 0 1> 0.006 94.0
LiGaO2 (mp-5854) <0 0 1> <0 1 0> 0.007 111.5
WSe2 (mp-1821) <1 1 1> <0 1 0> 0.008 260.2
YAlO3 (mp-3792) <1 1 1> <1 0 1> 0.008 188.1
Te2Mo (mp-602) <0 0 1> <0 1 0> 0.009 185.9
CdS (mp-672) <1 1 0> <0 1 0> 0.009 148.7
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.011 255.3
C (mp-66) <1 1 1> <1 0 -1> 0.011 88.8
C (mp-66) <1 0 0> <0 0 1> 0.012 51.1
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.012 255.3
CaCO3 (mp-3953) <0 0 1> <1 0 -1> 0.012 88.8
CdSe (mp-2691) <1 1 1> <1 0 -1> 0.012 266.3
GaTe (mp-542812) <1 0 0> <0 1 1> 0.013 315.8
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.013 255.3
ZnTe (mp-2176) <1 1 1> <1 0 -1> 0.014 266.3
GaSb (mp-1156) <1 1 1> <1 0 -1> 0.016 266.3
InAs (mp-20305) <1 1 1> <1 0 -1> 0.016 266.3
CdWO4 (mp-19387) <0 1 1> <1 0 1> 0.016 282.1
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.021 255.3
LiF (mp-1138) <1 1 1> <0 0 1> 0.023 204.2
C (mp-48) <0 0 1> <0 0 1> 0.023 255.3
PbSe (mp-2201) <1 1 1> <1 0 -1> 0.023 266.3
CeO2 (mp-20194) <1 1 0> <0 1 0> 0.024 334.6
BN (mp-984) <1 0 0> <0 0 1> 0.025 153.2
Fe2O3 (mp-24972) <0 0 1> <1 1 0> 0.026 253.4
Si (mp-149) <1 1 0> <0 1 0> 0.026 334.6
TeO2 (mp-2125) <1 1 0> <0 1 0> 0.032 297.4
Al2O3 (mp-1143) <0 0 1> <0 1 0> 0.033 223.0
AlN (mp-661) <1 0 0> <1 0 1> 0.034 94.0
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.035 306.3
LaF3 (mp-905) <1 0 1> <1 0 1> 0.035 282.1
Ni (mp-23) <1 0 0> <1 0 0> 0.039 303.5
MoSe2 (mp-1634) <0 0 1> <0 1 1> 0.042 189.5
WSe2 (mp-1821) <0 0 1> <0 1 1> 0.043 189.5
InAs (mp-20305) <1 1 0> <1 0 -1> 0.043 266.3
InP (mp-20351) <1 1 0> <1 0 0> 0.044 151.7
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.045 153.2
NaCl (mp-22862) <1 0 0> <0 0 1> 0.048 255.3
C (mp-66) <1 1 0> <0 0 1> 0.049 255.3
ZnTe (mp-2176) <1 1 0> <1 0 -1> 0.050 266.3
InP (mp-20351) <1 0 0> <0 1 1> 0.051 315.8
Te2W (mp-22693) <0 1 1> <0 1 0> 0.051 297.4
MoSe2 (mp-1634) <1 0 1> <0 1 0> 0.052 260.2
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 0 0> 0.053 151.7
BN (mp-984) <0 0 1> <0 1 0> 0.055 148.7
CdWO4 (mp-19387) <0 1 0> <0 1 0> 0.056 260.2
C (mp-48) <1 0 0> <0 0 1> 0.057 153.2
ZnO (mp-2133) <0 0 1> <0 1 1> 0.058 189.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
40 28 22 0 -4 0
28 50 29 0 -2 0
22 29 38 0 -6 0
0 0 0 10 0 -1
-4 -2 -6 0 7 0
0 0 0 -1 0 10
Compliance Tensor Sij (10-12Pa-1)
43.8 -17.8 -10.3 0 10 0
-17.8 45.2 -27.4 0 -21.5 0
-10.3 -27.4 59.5 0 40.9 0
0 0 0 103 0 12.3
10 -21.5 40.9 0 188.1 0
0 0 0 12.3 0 100.5
Shear Modulus GV
9 GPa
Bulk Modulus KV
32 GPa
Shear Modulus GR
8 GPa
Bulk Modulus KR
27 GPa
Shear Modulus GVRH
8 GPa
Bulk Modulus KVRH
29 GPa
Elastic Anisotropy
0.89
Poisson's Ratio
0.37

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: O Se Ag
Final Energy/Atom
-4.4823 eV
Corrected Energy
-116.0025 eV
-116.0025 eV = -107.5750 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 78388

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)