Final Magnetic Moment-0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom-1.252 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.003 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. |
Density4.66 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAgO + CO2 |
Band Gap0.000 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 MauguinR3c [167] |
Hall-R 3 2"c |
Point Group3m |
Crystal Systemtrigonal |
sign indicates spin ↑ ↓
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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Al2O3 (mp-1143) | <1 0 0> | <0 0 1> | -0.313 | 315.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | -0.137 | 202.7 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | -0.127 | 157.6 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | -0.113 | 292.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | -0.077 | 112.6 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | -0.068 | 292.8 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | -0.065 | 112.6 |
ZnTe (mp-2176) | <1 1 0> | <0 0 1> | -0.048 | 270.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | -0.048 | 337.8 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | -0.048 | 270.3 |
Si (mp-149) | <1 1 0> | <0 0 1> | -0.048 | 337.8 |
BN (mp-984) | <1 1 0> | <0 0 1> | -0.038 | 67.6 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | -0.028 | 112.6 |
Mg (mp-153) | <1 1 0> | <0 0 1> | -0.023 | 315.3 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | -0.020 | 270.3 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | -0.014 | 247.7 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | -0.013 | 270.3 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | -0.011 | 292.8 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | -0.010 | 270.3 |
C (mp-66) | <1 1 0> | <0 0 1> | -0.010 | 90.1 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | -0.006 | 270.3 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | -0.002 | 292.8 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.000 | 157.6 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 0.000 | 157.6 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.000 | 157.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.001 | 90.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.001 | 202.7 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 0.003 | 157.6 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.003 | 247.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 0.004 | 337.8 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.004 | 90.1 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 0.008 | 337.8 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.011 | 22.5 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.012 | 67.6 |
SiC (mp-11714) | <1 1 0> | <1 0 0> | 0.013 | 162.5 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 0.015 | 270.3 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.015 | 67.6 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.015 | 67.6 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 0.015 | 202.7 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.016 | 270.3 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.023 | 67.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.024 | 360.3 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 0.024 | 337.8 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 0.034 | 270.3 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 0.036 | 67.6 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 0.037 | 292.8 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 0.038 | 162.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.042 | 270.3 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.042 | 270.3 |
BN (mp-984) | <1 0 1> | <1 0 0> | 0.044 | 81.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
72 | 103 | 46 | -21 | -0 | 0 |
103 | 72 | 46 | 21 | 0 | 0 |
46 | 46 | 65 | 0 | -0 | 0 |
-21 | 21 | 0 | 3 | 0 | 0 |
-0 | 0 | -0 | 0 | 3 | -21 |
0 | 0 | 0 | 0 | -21 | -16 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.2 | 5.9 | -6.4 | -21.7 | 0 | 0 |
5.9 | 3.2 | -6.4 | 21.7 | 0 | 0 |
-6.4 | -6.4 | 24.6 | 0 | 0 | 0 |
-21.7 | 21.7 | 0 | 32.1 | 0 | 0 |
0 | 0 | 0 | 0 | 32.1 | -43.4 |
0 | 0 | 0 | 0 | -43.4 | -5.5 |
Shear Modulus GV-1 GPa |
Bulk Modulus KV66 GPa |
Shear Modulus GR46 GPa |
Bulk Modulus KR59 GPa |
Shear Modulus GVRH22 GPa |
Bulk Modulus KVRH62 GPa |
Elastic Anisotropy-4.99 |
Poisson's Ratio0.34 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MgSn(BO3)2 (mp-11715) | 0.2378 | 0.000 | 4 |
LiV(CO3)2 (mp-762019) | 0.2251 | 0.000 | 4 |
LiFe(CO3)2 (mp-768029) | 0.2309 | 0.000 | 4 |
LiMn(CO3)2 (mp-769558) | 0.2040 | 0.018 | 4 |
LiCr(CO3)2 (mp-770839) | 0.2397 | 0.000 | 4 |
CdCO3 (mp-4385) | 0.1236 | 0.000 | 3 |
ZnCO3 (mp-9812) | 0.1628 | 0.000 | 3 |
MnCO3 (mp-18814) | 0.1531 | 0.000 | 3 |
LiNO3 (mp-8180) | 0.1127 | 0.000 | 3 |
NaNO3 (mp-4531) | 0.1070 | 0.000 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points28 |
U Values-- |
PseudopotentialsVASP PAW: Ag C O |
Final Energy/Atom-6.2029 eV |
Corrected Energy-66.2428 eV
-66.2428 eV = -62.0290 eV (uncorrected energy) - 4.2137 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)