material

Ag2S

ID:

mp-32669

DOI:

10.17188/1206341


Material Details

Final Magnetic Moment
0.001 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
6.42 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 ↑ ↓

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]
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)
-0.05466 -0.02570 -0.01172 0.00000 -0.00018 -0.00000
-0.00000 -0.00000 0.00000 -0.00008 0.00000 -0.02570
-0.00018 -0.00008 -0.00012 0.00000 -0.01172 0.00000
Piezoelectric Modulus ‖eijmax
0.06152 C/m2
Crystallographic Direction vmax
-0.99999
0.00000
0.00425

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
7.78 0.00 0.03
0.00 9.18 -0.00
0.03 -0.00 9.48
Dielectric Tensor εij (total)
10.84 0.00 0.04
0.00 12.15 -0.00
0.04 -0.00 12.10
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.92
Polycrystalline dielectric constant εpoly
(total)
2.92
Refractive Index n
1.71
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CuAgS (mp-5014) 0.7193 0.024 3
Ag2S (mp-36216) 0.2267 0.007 2
Ag2S (mp-556225) 0.1853 0.005 2
Ag2S (mp-32884) 0.2432 0.006 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

In this study, Ag2O nanocubes, rhombicuboctahedra, octahedra, and extended hexapods were synthesized in an aqueous solution following our reported procedure without the use of a capping surfactant.8 T [...]
The technology of colloidal Ag2S QD preparation, as well as the morphology and absorption properties of the dye solution and QDs dispersed in gelatin, was described elsewhere [10, 13]. Briefly, two so [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition Ag2S.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Ag S
Final Energy/Atom
-3.3159 eV
Corrected Energy
-21.2225 eV
-21.2225 eV = -19.8956 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)