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-1.028 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.095 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. |
Density4.01 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAg2O + H2O |
Band Gap1.071 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 271.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 194.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 349.6 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 149.8 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 349.6 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 299.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 38.8 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 172.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 271.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 231.6 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 77.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 310.8 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 149.8 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 107.6 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 116.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 349.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 38.8 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 107.6 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 299.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 253.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 310.8 |
C (mp-66) | <1 1 0> | <1 1 0> | 107.6 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 349.6 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 149.8 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 215.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 154.4 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 194.2 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 271.9 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 194.2 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 77.2 |
Mg (mp-153) | <1 1 1> | <0 1 0> | 149.8 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 231.6 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 194.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 349.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 194.2 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 194.2 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 194.2 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 233.1 |
PbS (mp-21276) | <1 0 0> | <0 1 0> | 74.9 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 155.4 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 154.4 |
GaP (mp-2490) | <1 0 0> | <0 1 0> | 149.8 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 349.6 |
InP (mp-20351) | <1 0 0> | <0 1 1> | 253.1 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 155.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 349.6 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 349.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 233.1 |
BN (mp-984) | <1 0 1> | <0 1 0> | 299.6 |
BN (mp-984) | <1 1 1> | <1 0 0> | 308.8 |
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 |
---|---|---|---|
H5NO2 (mp-625109) | 0.5257 | 0.687 | 3 |
H5NO2 (mp-625108) | 0.4732 | 0.600 | 3 |
NaH3O2 (mp-24193) | 0.3992 | 0.000 | 3 |
HIO3 (mp-23963) | 0.4091 | 0.016 | 3 |
NaH3O2 (mp-625391) | 0.5905 | 0.003 | 3 |
SnH4(ClO)2 (mp-721686) | 0.6663 | 0.006 | 4 |
CaH8(ClO2)2 (mp-721047) | 0.6092 | 0.018 | 4 |
KNa2AlH6 (mp-600151) | 0.7020 | 0.155 | 4 |
RhC2ClO2 (mp-559788) | 0.6944 | 0.176 | 4 |
KHSeO3 (mp-24433) | 0.6747 | 0.015 | 4 |
OF3 (mp-974002) | 0.7000 | 0.326 | 2 |
H2O (mp-684704) | 0.6416 | 0.084 | 2 |
Br2O (mp-28460) | 0.6880 | 0.044 | 2 |
HgH4C4(Br2N)2 (mp-709400) | 0.7214 | 0.991 | 5 |
Rb4NaW2N5O (mp-705510) | 0.7475 | 0.968 | 5 |
NaH4CNO2 (mp-632685) | 0.7162 | 0.203 | 5 |
HgH4C4(NCl2)2 (mp-736259) | 0.6987 | 0.956 | 5 |
S (mp-608100) | 0.6684 | 0.440 | 1 |
S (mp-655141) | 0.6473 | 0.357 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ag H O |
Final Energy/Atom-4.5352 eV |
Corrected Energy-228.9261 eV
-228.9261 eV = -217.6895 eV (uncorrected energy) - 11.2366 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)