material

Ag2S

ID:

mp-32669

DOI:

10.17188/1206341


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
-0.275 eV

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

Energy Above Hull / Atom
0.004 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
6.42 g/cm3

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

Decomposes To
Ag2S
Band Gap
1.296 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
Cmc21 [36]
Hall
C 2c 2
Point Group
mm2
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]
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.005 321.7
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.006 258.9
LiF (mp-1138) <1 1 0> <1 0 0> 0.006 214.4
ZrO2 (mp-2858) <0 1 0> <0 1 0> 0.008 253.9
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.008 194.2
GaN (mp-804) <1 1 0> <0 1 1> 0.009 346.9
Te2W (mp-22693) <0 0 1> <0 1 1> 0.010 198.2
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.010 202.6
GaSe (mp-1943) <1 0 0> <1 0 0> 0.011 268.1
Te2W (mp-22693) <1 0 0> <0 1 0> 0.011 290.2
WS2 (mp-224) <1 0 0> <0 0 1> 0.012 135.1
KP(HO2)2 (mp-23959) <0 1 1> <1 0 0> 0.012 107.2
LiNbO3 (mp-3731) <1 1 0> <1 0 1> 0.014 126.7
CdWO4 (mp-19387) <0 0 1> <0 1 1> 0.015 247.8
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.017 107.2
MgO (mp-1265) <1 0 0> <0 0 1> 0.017 270.1
LiTaO3 (mp-3666) <1 1 1> <0 1 0> 0.018 253.9
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.018 129.5
CdWO4 (mp-19387) <1 0 1> <0 1 0> 0.018 181.4
PbS (mp-21276) <1 1 0> <1 1 0> 0.019 258.9
Cu (mp-30) <1 1 0> <0 1 1> 0.023 148.7
GaN (mp-804) <1 0 1> <0 1 0> 0.024 290.2
C (mp-66) <1 0 0> <0 0 1> 0.026 101.3
Mg (mp-153) <1 0 0> <1 0 1> 0.026 316.8
YVO4 (mp-19133) <1 1 0> <0 1 1> 0.026 198.2
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.026 268.1
KCl (mp-23193) <1 0 0> <0 0 1> 0.027 202.6
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.028 270.1
Fe2O3 (mp-24972) <1 1 1> <0 1 0> 0.028 253.9
AlN (mp-661) <1 1 0> <0 1 0> 0.029 362.8
YAlO3 (mp-3792) <1 1 1> <0 1 0> 0.029 253.9
CdWO4 (mp-19387) <1 0 0> <0 1 1> 0.031 247.8
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.032 303.9
LiF (mp-1138) <1 0 0> <0 1 0> 0.032 181.4
GaN (mp-804) <1 0 0> <1 0 0> 0.034 214.4
NaCl (mp-22862) <1 1 0> <1 1 0> 0.035 323.7
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.035 268.1
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.036 270.1
Mg (mp-153) <0 0 1> <1 1 1> 0.037 219.0
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.037 268.1
GaN (mp-804) <0 0 1> <0 0 1> 0.038 135.1
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.038 236.4
KP(HO2)2 (mp-23959) <0 0 1> <0 1 1> 0.039 148.7
CdWO4 (mp-19387) <1 1 0> <1 1 0> 0.039 323.7
LiTaO3 (mp-3666) <1 1 0> <1 0 1> 0.040 126.7
Mg (mp-153) <1 1 0> <0 1 1> 0.042 346.9
BN (mp-984) <0 0 1> <0 1 0> 0.043 290.2
LiNbO3 (mp-3731) <0 0 1> <1 0 1> 0.044 190.1
Te2W (mp-22693) <0 1 1> <0 0 1> 0.044 236.4
CaCO3 (mp-3953) <1 0 0> <1 1 0> 0.045 258.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
40 4 40 0 0 0
4 8 18 0 0 0
40 18 95 0 0 0
0 0 0 11 0 0
0 0 0 0 6 0
0 0 0 0 0 3
Compliance Tensor Sij (10-12Pa-1)
50.5 46.6 -30.4 0 0 0
46.6 285.5 -74.3 0 0 0
-30.4 -74.3 37.7 0 0 0
0 0 0 90.3 0 0
0 0 0 0 158.1 0
0 0 0 0 0 319.5
Shear Modulus GV
9 GPa
Bulk Modulus KV
30 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
4 GPa
Shear Modulus GVRH
7 GPa
Bulk Modulus KVRH
17 GPa
Elastic Anisotropy
12.47
Poisson's Ratio
0.32

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 0.01534 0.00000
0.00000 0.00000 0.00000 0.03854 0.00000 0.00000
0.10201 0.01018 0.05466 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.06179 C/m2
Crystallographic Direction vmax
0.80000
0.00000
1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
9.22 0.46 -0.00
0.46 9.54 0.00
-0.00 0.00 7.79
Dielectric Tensor εij (total)
12.20 -0.00 -0.01
-0.00 12.17 0.01
-0.01 0.01 10.75
Polycrystalline dielectric constant εpoly
(electronic contribution)
8.85
Polycrystalline dielectric constant εpoly
(total)
11.71
Refractive Index n
2.97
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
76
U Values
--
Pseudopotentials
VASP PAW: Ag S
Final Energy/Atom
-3.3171 eV
Corrected Energy
-21.2298 eV
-21.2298 eV = -19.9028 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • ordering of disordered crystal

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)