Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.270 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.006 eVThe 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. |
Density6.38 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAg2S |
Band Gap1.305 eVIn 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. |
Hermann MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 0.002 | 330.3 |
LiNbO3 (mp-3731) | <1 1 0> | <0 1 1> | 0.008 | 127.3 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 0.011 | 269.0 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 0.012 | 201.7 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 1> | 0.014 | 250.5 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 0.015 | 293.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 0.017 | 200.4 |
LiTaO3 (mp-3666) | <1 1 1> | <1 0 0> | 0.017 | 256.9 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 0.020 | 235.4 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 0> | 0.022 | 130.6 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 0.026 | 235.4 |
MgO (mp-1265) | <1 1 1> | <1 0 1> | 0.026 | 250.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 1> | 0.028 | 190.9 |
LiAlO2 (mp-3427) | <1 1 0> | <0 0 1> | 0.028 | 235.4 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 1> | 0.030 | 150.3 |
WS2 (mp-224) | <1 0 0> | <0 0 1> | 0.030 | 134.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.032 | 183.5 |
LiTaO3 (mp-3666) | <1 1 0> | <0 1 1> | 0.032 | 127.3 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.034 | 269.0 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 0.035 | 168.1 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 0.037 | 269.0 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 0.039 | 294.7 |
GaTe (mp-542812) | <1 0 0> | <0 1 1> | 0.040 | 318.2 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.042 | 261.2 |
ZrO2 (mp-2858) | <0 1 0> | <1 1 1> | 0.047 | 221.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 0.047 | 270.1 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 0.047 | 330.3 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.048 | 100.9 |
SiC (mp-8062) | <1 1 1> | <1 0 0> | 0.050 | 330.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 0.050 | 201.7 |
TiO2 (mp-390) | <1 0 1> | <0 1 0> | 0.052 | 162.1 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 1> | 0.053 | 190.9 |
MoS2 (mp-1434) | <1 0 0> | <1 0 1> | 0.053 | 200.4 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 0.053 | 235.4 |
Cu (mp-30) | <1 1 0> | <1 0 1> | 0.054 | 150.3 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 0.054 | 130.6 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 1> | 0.055 | 150.3 |
KP(HO2)2 (mp-23959) | <0 1 1> | <0 1 0> | 0.056 | 108.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 0.059 | 254.5 |
Au (mp-81) | <1 0 0> | <1 1 0> | 0.062 | 261.2 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 0.063 | 336.2 |
C (mp-48) | <0 0 1> | <0 1 0> | 0.063 | 216.1 |
YAlO3 (mp-3792) | <0 1 1> | <0 1 1> | 0.066 | 190.9 |
Fe2O3 (mp-24972) | <1 0 0> | <0 1 0> | 0.066 | 216.1 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.068 | 134.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.068 | 134.5 |
SiC (mp-8062) | <1 1 0> | <1 0 1> | 0.069 | 300.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.072 | 302.6 |
C (mp-48) | <1 1 0> | <1 1 0> | 0.073 | 65.3 |
BN (mp-984) | <1 0 0> | <1 1 0> | 0.073 | 195.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
43 | 9 | 40 | 0 | -0 | 0 |
9 | 26 | 26 | 0 | -0 | 0 |
40 | 26 | 91 | 0 | 0 | 0 |
0 | 0 | 0 | 11 | 0 | 0 |
-0 | -0 | 0 | 0 | 7 | 0 |
0 | 0 | 0 | 0 | 0 | 3 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
39.7 | 4 | -18.4 | 0 | 2.6 | 0 |
4 | 55.1 | -17.2 | 0 | 4.6 | 0 |
-18.4 | -17.2 | 23.8 | 0 | -3.1 | 0 |
0 | 0 | 0 | 89.8 | 0 | 0.3 |
2.6 | 4.6 | -3.1 | 0 | 138.3 | 0 |
0 | 0 | 0 | 0.3 | 0 | 354.8 |
Shear Modulus GV10 GPa |
Bulk Modulus KV34 GPa |
Shear Modulus GR6 GPa |
Bulk Modulus KR18 GPa |
Shear Modulus GVRH8 GPa |
Bulk Modulus KVRH26 GPa |
Elastic Anisotropy3.65 |
Poisson's Ratio0.36 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.00000 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
8.97 | -0.54 | -0.11 |
-0.54 | 9.32 | -0.07 |
-0.11 | -0.07 | 7.72 |
Dielectric Tensor εij (total) |
||
---|---|---|
12.08 | 0.11 | -0.62 |
0.11 | 11.83 | -0.50 |
-0.62 | -0.50 | 10.54 |
Polycrystalline dielectric constant
εpoly∞
8.67
|
Polycrystalline dielectric constant
εpoly
11.49
|
Refractive Index n2.94 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ag2S (mp-36216) | 0.3154 | 0.007 | 2 |
Ag2S (mp-556225) | 0.2888 | 0.008 | 2 |
CeSe2 (mp-1080320) | 0.7249 | 0.333 | 2 |
Ag2S (mp-32669) | 0.2432 | 0.005 | 2 |
Explore more synthesis descriptions for materials of composition Ag2S.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ag S |
Final Energy/Atom-3.3164 eV |
Corrected Energy-21.2256 eV
-21.2256 eV = -19.8987 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)
|
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)