material

Ag2S

ID:

mp-556225

DOI:

10.17188/1269235

Warnings: [?]
  1. Volume change > 20.0%

Tags: Silver sulfide - alpha', O-type

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
-0.273 eV

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

Energy Above Hull / Atom
0.005 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
6.50 g/cm3

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

Decomposes To
Ag2S
Band Gap
1.405 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/m [11]
Hall
-P 2yb
Point Group
2/m
Crystal System
monoclinic
We have not yet calculated a detailed bandstructure for this material
  • 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]
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.001 95.6
MgO (mp-1265) <1 1 1> <0 1 0> 0.001 251.4
GaN (mp-804) <0 0 1> <0 1 0> 0.002 134.1
TbScO3 (mp-31119) <1 1 1> <0 1 0> 0.005 284.9
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.006 223.2
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.006 223.2
TiO2 (mp-2657) <0 0 1> <1 1 -1> 0.008 280.4
PbS (mp-21276) <1 1 0> <0 0 1> 0.009 255.1
BaTiO3 (mp-5986) <0 0 1> <0 1 1> 0.009 144.1
YAlO3 (mp-3792) <0 1 1> <0 1 0> 0.012 335.2
Fe2O3 (mp-24972) <1 1 1> <0 1 1> 0.012 252.1
AlN (mp-661) <1 1 1> <1 0 -1> 0.013 254.7
SrTiO3 (mp-4651) <1 0 1> <1 1 -1> 0.014 160.3
GdScO3 (mp-5690) <1 1 1> <0 1 0> 0.016 284.9
BN (mp-984) <1 0 1> <0 1 0> 0.017 100.6
TbScO3 (mp-31119) <0 1 0> <0 1 0> 0.017 217.9
CdWO4 (mp-19387) <1 1 0> <1 1 1> 0.017 165.3
MgO (mp-1265) <1 1 0> <0 0 1> 0.018 127.5
DyScO3 (mp-31120) <0 1 0> <0 1 0> 0.018 217.9
Al2O3 (mp-1143) <1 0 1> <1 1 -1> 0.019 200.3
Al2O3 (mp-1143) <1 0 0> <1 0 -1> 0.020 254.7
SiO2 (mp-6930) <1 0 1> <1 0 1> 0.021 105.0
LaF3 (mp-905) <0 0 1> <1 1 -1> 0.021 320.5
LiTaO3 (mp-3666) <1 1 0> <0 1 1> 0.023 252.1
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.024 127.5
DyScO3 (mp-31120) <1 1 1> <0 1 0> 0.024 284.9
SiO2 (mp-6930) <1 1 1> <0 0 1> 0.025 159.4
MgO (mp-1265) <1 0 0> <0 0 1> 0.026 127.5
PbS (mp-21276) <1 0 0> <0 0 1> 0.028 255.1
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.028 223.2
LiTaO3 (mp-3666) <1 0 0> <1 1 1> 0.030 220.5
Bi2Se3 (mp-541837) <0 0 1> <1 1 -1> 0.032 120.2
InP (mp-20351) <1 1 0> <0 0 1> 0.033 255.1
LiNbO3 (mp-3731) <1 1 0> <0 1 1> 0.036 252.1
NdGaO3 (mp-3196) <0 1 1> <1 1 -1> 0.037 160.3
CdWO4 (mp-19387) <1 0 0> <0 1 0> 0.037 217.9
LiTaO3 (mp-3666) <1 1 1> <0 1 1> 0.038 252.1
WS2 (mp-224) <1 1 1> <0 1 0> 0.038 318.5
Bi2Se3 (mp-541837) <1 0 0> <0 0 1> 0.041 127.5
BaTiO3 (mp-5986) <1 0 1> <0 1 0> 0.044 184.4
NdGaO3 (mp-3196) <1 0 1> <1 1 -1> 0.044 160.3
LaF3 (mp-905) <1 0 0> <1 0 -1> 0.045 109.2
Ga2O3 (mp-886) <1 1 0> <1 1 1> 0.045 220.5
MgF2 (mp-1249) <1 1 1> <0 1 0> 0.046 268.2
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.046 159.4
MoS2 (mp-1434) <1 0 1> <1 1 1> 0.049 275.6
Te2W (mp-22693) <0 1 1> <0 1 0> 0.049 117.3
TiO2 (mp-390) <1 1 0> <1 1 -1> 0.051 160.3
BN (mp-984) <1 0 0> <0 0 1> 0.052 95.6
TiO2 (mp-390) <0 0 1> <1 1 -1> 0.054 160.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
71 20 44 0 -14 0
20 20 12 0 -8 0
44 12 49 0 -9 0
0 0 0 5 0 -4
-14 -8 -9 0 12 0
0 0 0 -4 0 9
Compliance Tensor Sij (10-12Pa-1)
40.5 -16.5 -30.4 0 14.1 0
-16.5 80.4 1.9 0 37.9 0
-30.4 1.9 47.7 0 0.2 0
0 0 0 290.9 0 125.2
14.1 37.9 0.2 0 127.1 0
0 0 0 125.2 0 168.8
Shear Modulus GV
9 GPa
Bulk Modulus KV
33 GPa
Shear Modulus GR
6 GPa
Bulk Modulus KR
13 GPa
Shear Modulus GVRH
8 GPa
Bulk Modulus KVRH
23 GPa
Elastic Anisotropy
4.72
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
48
U Values
--
Pseudopotentials
VASP PAW: Ag S
Final Energy/Atom
-3.3155 eV
Corrected Energy
-21.2198 eV
-21.2198 eV = -19.8929 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 98452

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)