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-1.116 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.219 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. |
Density4.49 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCO2 + Ag |
Band Gap2.350 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
Topological Classificationtrivial*
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SubclassificationLCEBR†
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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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 286.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 238.4 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 112.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 262.3 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 134.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 143.1 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 340.2 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 214.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 95.4 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 189.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 286.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 95.4 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 189.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 286.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 47.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 189.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 223.4 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 189.0 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 134.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 95.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 190.8 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 262.3 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 240.8 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 264.6 |
GaN (mp-804) | <1 1 0> | <1 1 -1> | 271.0 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 312.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 166.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 23.8 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 59.3 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 178.0 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 134.1 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 212.4 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 264.6 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 262.3 |
Te2W (mp-22693) | <1 1 1> | <0 1 1> | 223.4 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 302.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 310.0 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 226.8 |
YVO4 (mp-19133) | <1 0 1> | <1 0 -1> | 281.1 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 264.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 226.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 262.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 211.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 357.7 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 302.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 189.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 223.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 190.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 214.6 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 286.1 |
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 |
---|---|---|---|
AgNO3 (mp-638686) | 0.5919 | 0.002 | 3 |
MnCO3 (mp-690525) | 0.4811 | 0.081 | 3 |
Na2CS3 (mp-28810) | 0.5814 | 0.095 | 3 |
Ag2CO3 (mp-560717) | 0.4473 | 0.027 | 3 |
Ag2CO3 (mp-4691) | 0.4010 | 0.000 | 3 |
H4CSN2 (mp-735023) | 0.6103 | 0.010 | 4 |
H4CSN2 (mp-721896) | 0.5666 | 0.006 | 4 |
H4CN2O (mp-23778) | 0.5888 | 0.000 | 4 |
H4CSN2 (mp-23930) | 0.5905 | 0.000 | 4 |
H2C(NO)2 (mp-24332) | 0.6209 | 0.440 | 4 |
H2C3 (mp-995217) | 0.6267 | 0.142 | 2 |
Pb3N4 (mp-1080242) | 0.7461 | 0.468 | 2 |
SbH6CN3F4 (mp-722866) | 0.7305 | 0.000 | 5 |
H4CS(NO)3 (mp-721301) | 0.6954 | 0.319 | 5 |
H4CS(NO)2 (mp-706973) | 0.7466 | 0.129 | 5 |
NaSbCO2F3 (mp-554239) | 0.7358 | 0.031 | 5 |
KCBr(NO2)2 (mp-558178) | 0.6561 | 0.480 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ag C O |
Final Energy/Atom-6.2540 eV |
Corrected Energy-105.6820 eV
-105.6820 eV = -100.0637 eV (uncorrected energy) - 5.6183 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)