material

Ag2SO4
ID:

mp-5625
DOI:

10.17188/1272352

Tags: Silver sulfate Silver sulfate(VI) Disilver sulfate(VI)

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
NM
Formation Energy / Atom
-1.363 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
5.09 g/cm3

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

Decomposes To
Stable
Band Gap
1.270 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
Fddd [70]
Hall
F 2 2 1d
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

Topological data for ICSD ID 27655 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

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

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]
TiO2 (mp-390) <0 0 1> <0 0 1> 0.000 130.4
Al (mp-134) <1 0 0> <0 0 1> 0.001 65.2
AlN (mp-661) <1 0 1> <1 0 0> 0.001 142.8
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.001 260.7
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.002 65.2
KCl (mp-23193) <1 0 0> <0 0 1> 0.004 325.9
MgO (mp-1265) <1 0 0> <0 1 1> 0.005 289.6
GdScO3 (mp-5690) <1 1 0> <0 1 1> 0.006 193.0
PbS (mp-21276) <1 0 0> <0 1 1> 0.007 289.6
NaCl (mp-22862) <1 0 0> <0 0 1> 0.007 65.2
C (mp-66) <1 0 0> <0 1 1> 0.013 193.0
BaTiO3 (mp-5986) <1 1 1> <0 1 1> 0.014 289.6
WSe2 (mp-1821) <1 1 0> <0 0 1> 0.015 260.7
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.017 325.9
WS2 (mp-224) <0 0 1> <0 0 1> 0.017 325.9
Fe3O4 (mp-19306) <1 0 0> <0 1 1> 0.018 289.6
Mg (mp-153) <0 0 1> <0 0 1> 0.020 325.9
BaF2 (mp-1029) <1 0 0> <1 1 0> 0.029 159.6
MgF2 (mp-1249) <0 0 1> <0 1 1> 0.029 289.6
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.029 65.2
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.031 325.9
Y3Fe5O12 (mp-19648) <1 0 0> <1 1 0> 0.032 159.6
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.034 325.9
TbScO3 (mp-31119) <1 1 0> <0 1 1> 0.037 193.0
BN (mp-984) <1 0 0> <0 0 1> 0.039 195.5
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.040 325.9
ZnO (mp-2133) <1 1 0> <0 1 0> 0.042 213.6
LiF (mp-1138) <1 1 1> <0 1 1> 0.042 289.6
GaAs (mp-2534) <1 0 0> <0 0 1> 0.043 65.2
Ni (mp-23) <1 0 0> <1 1 0> 0.044 159.6
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.048 325.9
NaCl (mp-22862) <1 1 0> <0 0 1> 0.050 325.9
BaTiO3 (mp-5986) <1 1 0> <0 1 0> 0.051 71.2
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.052 65.2
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 0.053 284.8
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.053 130.4
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.053 325.9
GaSe (mp-1943) <0 0 1> <0 0 1> 0.054 260.7
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.057 65.2
MgF2 (mp-1249) <1 0 0> <0 1 1> 0.057 289.6
WSe2 (mp-1821) <0 0 1> <0 1 1> 0.059 96.5
MoSe2 (mp-1634) <0 0 1> <0 1 1> 0.059 96.5
InAs (mp-20305) <1 1 0> <0 1 0> 0.061 213.6
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.063 195.5
Te2W (mp-22693) <0 1 1> <0 1 1> 0.063 289.6
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.063 325.9
GaN (mp-804) <0 0 1> <0 0 1> 0.064 325.9
ZnTe (mp-2176) <1 1 0> <0 1 0> 0.066 213.6
DyScO3 (mp-31120) <1 1 0> <0 1 1> 0.070 193.0
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.071 130.4
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
45 58 37 0 0 0
58 119 59 0 0 0
37 59 55 0 0 0
0 0 0 15 0 0
0 0 0 0 12 0
0 0 0 0 0 9
Compliance Tensor Sij (10-12Pa-1)
68.9 -22.8 -21.3 0 0 0
-22.8 25.5 -12.2 0 0 0
-21.3 -12.2 45.3 0 0 0
0 0 0 65 0 0
0 0 0 0 83.4 0
0 0 0 0 0 108.3
Shear Modulus GV
12 GPa
Bulk Modulus KV
59 GPa
Shear Modulus GR
10 GPa
Bulk Modulus KR
37 GPa
Shear Modulus GVRH
11 GPa
Bulk Modulus KVRH
48 GPa
Elastic Anisotropy
1.64
Poisson's Ratio
0.40

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
3.42 0.00 0.00
0.00 3.51 0.00
0.00 0.00 3.60
Dielectric Tensor εij (total)
14.59 0.00 0.00
0.00 6.21 0.00
0.00 0.00 83.47
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
3.51
Polycrystalline dielectric constant εpoly
(total)
34.75
Refractive Index n
1.87
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Rb2WO4 (mp-18864) 0.4864 0.000 3
K2WO4 (mp-18780) 0.4982 0.000 3
K2MoO4 (mp-18914) 0.4935 0.000 3
Ag2SeO4 (mp-11641) 0.3935 0.000 3
Rb2MoO4 (mp-19212) 0.4932 0.000 3
Er2SiSeO4 (mp-17633) 0.6117 0.026 4
Dy2SiSeO4 (mp-18219) 0.6140 0.001 4
Ho2SiSeO4 (mp-18584) 0.6142 0.008 4
Ca2VClO4 (mp-566768) 0.5863 0.000 4
Ca2AsClO4 (mp-560595) 0.5948 0.000 4
Ga2I3 (mp-636675) 0.6881 0.000 2
GaBr2 (mp-650841) 0.6471 0.011 2
GaBr2 (mp-28384) 0.6771 0.000 2
KBiS(ClO2)2 (mp-23645) 0.7093 0.000 5
K2HoPWO8 (mp-565678) 0.7211 0.000 5
K2YbMoPO8 (mp-565817) 0.7097 0.003 5
K2BiMoPO8 (mp-566924) 0.7066 0.000 5
K2BiPWO8 (mp-566769) 0.6907 0.001 5
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
700 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Ag S O
Final Energy/Atom
-5.0948 eV
Corrected Energy
-78.2721 eV
-78.2721 eV = -71.3268 eV (uncorrected energy) - 6.9452 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 27655
  • 52356
  • 69096
Submitted by
User remarks:
  • Disilver sulfate(VI)

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)