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-0.767 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 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. |
Density4.15 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAgNO3 |
Band Gap2.019 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 MauguinPbca [61] |
Hall-P 2ac 2ab |
Point Groupmmm |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
InAs (mp-20305) | <1 1 1> | <0 0 1> | 316.6 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 291.9 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 270.2 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 219.0 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 230.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 211.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 211.1 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 93.1 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 306.8 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 146.0 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 291.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 316.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 211.1 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 90.1 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 219.0 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 270.2 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 230.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 306.8 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 180.1 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 153.4 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 211.8 |
Te2W (mp-22693) | <1 1 0> | <0 1 0> | 219.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 52.8 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 90.1 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 211.1 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | 211.8 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 219.0 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 219.0 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 219.0 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 73.0 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 263.9 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 263.9 |
BN (mp-984) | <0 0 1> | <0 1 0> | 219.0 |
BN (mp-984) | <1 1 1> | <1 1 1> | 236.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 1> | 90.1 |
MoS2 (mp-1434) | <1 0 0> | <0 1 1> | 270.2 |
Al (mp-134) | <1 0 0> | <0 0 1> | 211.1 |
Al (mp-134) | <1 1 0> | <0 0 1> | 211.1 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 219.0 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 263.9 |
TeO2 (mp-2125) | <0 1 0> | <1 0 1> | 279.3 |
TeO2 (mp-2125) | <1 0 0> | <1 0 1> | 279.3 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 291.9 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 316.6 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 76.7 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 219.0 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 211.1 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 263.9 |
C (mp-66) | <1 1 0> | <0 1 0> | 73.0 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 158.3 |
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 |
---|---|---|---|
PrBS3 (mp-862754) | 0.4566 | 0.000 | 3 |
AgNO3 (mp-669466) | 0.2841 | 0.005 | 3 |
CsCO2 (mp-555131) | 0.3825 | 0.000 | 3 |
RbCO2 (mp-555512) | 0.3527 | 0.000 | 3 |
TlCO2 (mp-556745) | 0.4699 | 0.042 | 3 |
H4CSN2 (mp-735023) | 0.4983 | 0.010 | 4 |
H4CSN2 (mp-721896) | 0.5134 | 0.006 | 4 |
H6CN3Cl (mp-707023) | 0.5200 | 0.000 | 4 |
KC(NO2)2 (mp-555541) | 0.3884 | 0.457 | 4 |
BaH2(CO2)2 (mp-601226) | 0.5117 | 0.192 | 4 |
HC (mp-995195) | 0.6325 | 0.173 | 2 |
BI3 (mp-23189) | 0.6297 | 0.000 | 2 |
BCl2 (mp-23316) | 0.5503 | 0.116 | 2 |
BF2 (mp-27864) | 0.6224 | 0.121 | 2 |
NO (mp-1079684) | 0.6055 | 0.888 | 2 |
KSbN(OF)3 (mp-556904) | 0.5668 | 0.050 | 5 |
KCBr(NO2)2 (mp-558178) | 0.4180 | 0.474 | 5 |
Cs3Sb2N3(O3F2)3 (mp-622000) | 0.6872 | 0.039 | 5 |
RbSb2C2O4F5 (mp-560900) | 0.7406 | 0.016 | 5 |
Ba5B3CNO9 (mp-560326) | 0.6501 | 0.023 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ag N O |
Final Energy/Atom-5.4711 eV |
Corrected Energy-235.6991 eV
-235.6991 eV = -218.8442 eV (uncorrected energy) - 16.8550 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)