Final Magnetic Moment1.084 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.176 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.079 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. |
Density2.46 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAgO + H2O |
Band Gap0.309 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 MauguinP212121 [19] |
HallP 2ac 2ab |
Point Group222 |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 251.8 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 246.5 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 251.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 284.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 162.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 40.7 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 164.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 203.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 251.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 203.5 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 251.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 203.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 325.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 40.7 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 246.5 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 117.4 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 275.0 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 162.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 325.6 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 275.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 162.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 251.8 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 248.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 203.5 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 203.5 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 91.7 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 203.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 325.6 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 203.5 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 83.9 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 117.4 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 275.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 284.9 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 284.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 203.5 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 251.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 284.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 244.2 |
BN (mp-984) | <1 1 0> | <0 0 1> | 203.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 325.6 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 246.5 |
MoS2 (mp-1434) | <1 0 0> | <0 1 1> | 275.0 |
MoS2 (mp-1434) | <1 0 1> | <0 1 1> | 275.0 |
Al (mp-134) | <1 1 0> | <1 0 0> | 251.8 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 162.8 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 203.5 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 244.2 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 122.1 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 284.9 |
LiTaO3 (mp-3666) | <1 1 1> | <1 1 1> | 124.3 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NaH9O5 (mp-505077) | 0.4815 | 0.013 | 3 |
Na2H16O9 (mp-505185) | 0.4352 | 0.009 | 3 |
NaH9O5 (mp-626165) | 0.5636 | 0.052 | 3 |
Ag2H16O9 (mp-778019) | 0.5040 | 0.077 | 3 |
AgH9O5 (mp-769296) | 0.4592 | 0.079 | 3 |
LiH2ClO (mp-760502) | 0.5863 | 0.011 | 4 |
LiH2BrO (mp-754153) | 0.5319 | 0.000 | 4 |
MnH8(BrO2)2 (mp-540545) | 0.6251 | 0.184 | 4 |
MnH8(BrO2)2 (mp-744254) | 0.6362 | 0.184 | 4 |
NaH4ClO2 (mp-504600) | 0.6062 | 0.027 | 4 |
K2Cu5H8(Cl4O3)2 (mp-707879) | 0.6668 | 0.044 | 5 |
NaH4CNO2 (mp-632685) | 0.6956 | 0.203 | 5 |
LiCuH4Cl3O2 (mp-722280) | 0.6177 | 0.012 | 5 |
NaH4CNO2 (mp-706281) | 0.4703 | 0.160 | 5 |
H2Ru3C8SO8 (mp-707792) | 0.7049 | 0.186 | 5 |
CoH6C2S2N2O3 (mp-743619) | 0.7207 | 0.207 | 6 |
K2H2OsCCl5O2 (mp-774223) | 0.7288 | 0.028 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ag H O |
Final Energy/Atom-4.7459 eV |
Corrected Energy-279.8187 eV
-279.8187 eV = -265.7729 eV (uncorrected energy) - 14.0458 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)