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-1.139 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. |
Density1.49 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH5CNO3 + H2O + KBr |
Band Gap1.820 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 |
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 1 -1> | 186.4 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 249.5 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 249.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 211.2 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 249.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 105.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 211.2 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 105.6 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 249.5 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 185.4 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 211.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 211.2 |
Al (mp-134) | <1 0 0> | <0 0 1> | 211.2 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 166.3 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 249.5 |
LaF3 (mp-905) | <1 1 0> | <1 0 0> | 185.4 |
LaF3 (mp-905) | <0 0 1> | <1 0 0> | 185.4 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 105.6 |
NdGaO3 (mp-3196) | <0 0 1> | <0 1 0> | 249.5 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 211.2 |
MoSe2 (mp-1634) | <0 0 1> | <0 1 0> | 249.5 |
Au (mp-81) | <1 1 0> | <0 1 0> | 249.5 |
WSe2 (mp-1821) | <0 0 1> | <0 1 0> | 249.5 |
ZrO2 (mp-2858) | <1 1 -1> | <0 1 1> | 134.4 |
CdWO4 (mp-19387) | <1 1 1> | <0 1 0> | 249.5 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 105.6 |
LiAlO2 (mp-3427) | <1 1 0> | <1 0 0> | 185.4 |
LiAlO2 (mp-3427) | <1 1 1> | <0 0 1> | 105.6 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 0> | 185.4 |
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 |
---|---|---|---|
H8C3(NO)4 (mp-708965) | 0.6907 | 0.570 | 4 |
KPH2O3 (mp-707238) | 0.7344 | 0.125 | 4 |
UH12(NO7)2 (mp-766134) | 0.6505 | 0.007 | 4 |
UH12(NO7)2 (mp-720789) | 0.6922 | 0.002 | 4 |
CoH18C6SO10 (mp-744689) | 0.7108 | 0.520 | 5 |
NaCaB5H16O17 (mp-698191) | 0.6691 | 0.252 | 5 |
ZrH36C16(NO4)4 (mp-600208) | 0.6937 | 0.133 | 5 |
Re2H6PbC(NO5)2 (mp-720266) | 0.6659 | 0.029 | 6 |
GdH6C6Cl3(O3F2)3 (mp-605688) | 0.6216 | 0.337 | 6 |
DyH6C6Cl3(O3F2)3 (mp-605302) | 0.7191 | 0.192 | 6 |
MgH16C4S4N2(O4F3)4 (mp-606304) | 0.7379 | 0.594 | 7 |
NaCa3UH16C3SO25F (mp-707264) | 0.7432 | 0.038 | 8 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv H C Br N O |
Final Energy/Atom-4.9624 eV |
Corrected Energy-496.0556 eV
-496.0556 eV = -476.3915 eV (uncorrected energy) - 19.6641 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)