Final Magnetic Moment0.001 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-0.170 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.117 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. |
Density2.63 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAg2S + CS14 + ZnS + N2 + C |
Band Gap3.019 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 329.2 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 263.4 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 263.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 131.7 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 263.4 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 329.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 65.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 329.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 131.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 329.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 329.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 65.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 329.2 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 329.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 65.8 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 263.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 65.8 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 329.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 329.2 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 263.4 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 263.4 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 197.5 |
BN (mp-984) | <1 0 0> | <1 0 0> | 197.5 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 131.7 |
Al (mp-134) | <1 0 0> | <1 0 0> | 65.8 |
Al (mp-134) | <1 1 0> | <1 0 0> | 329.2 |
BN (mp-984) | <1 0 1> | <1 0 0> | 263.4 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 163.6 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 197.5 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 329.2 |
Fe3O4 (mp-19306) | <1 1 0> | <1 0 0> | 197.5 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 329.2 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 131.7 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 329.2 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 131.7 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 263.4 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 197.5 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 131.7 |
GaP (mp-2490) | <1 1 1> | <1 0 0> | 329.2 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 197.5 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 131.7 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 329.2 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 329.2 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 263.4 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 329.2 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 263.4 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 131.7 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | 131.7 |
Si (mp-149) | <1 1 0> | <1 0 0> | 131.7 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 329.2 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Rb2Si2O5 (mp-28971) | 0.6466 | 0.000 | 3 |
SiGeO3 (mp-769171) | 0.7476 | 0.106 | 3 |
Sn2P2O7 (mp-556031) | 0.6961 | 0.012 | 3 |
Si2H2O5 (mp-626083) | 0.5731 | 0.046 | 3 |
Si2H2O5 (mp-626037) | 0.5266 | 0.035 | 3 |
AsH6NO4 (mp-703470) | 0.7117 | 0.036 | 4 |
NaCo(CO)4 (mp-609284) | 0.7157 | 0.375 | 4 |
Cs2VHO4 (mp-1096946) | 0.6856 | 0.000 | 4 |
ZnAg2C4(SN)4 (mp-648573) | 0.1765 | 0.125 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn Ag C S N |
Final Energy/Atom-6.1387 eV |
Corrected Energy-189.4679 eV
-189.4679 eV = -184.1602 eV (uncorrected energy) - 5.3077 eV (MP Anion Correction)
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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)