Final Magnetic Moment2.001 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-0.929 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.053 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. |
Density1.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToKO2 |
Band Gap0.112 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
sign indicates spin ↑ ↓
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> | <0 0 1> | 320.8 |
AlN (mp-661) | <0 0 1> | <1 0 -1> | 332.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 240.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 133.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 351.4 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 261.5 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 199.5 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 234.8 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 166.2 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 266.0 |
CeO2 (mp-20194) | <1 0 0> | <1 1 -1> | 269.9 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 127.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 200.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 166.2 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 255.5 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 193.3 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 200.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 280.7 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 159.7 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 287.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 160.4 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 200.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 133.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 133.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 160.4 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 261.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 351.4 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 261.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 133.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 232.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 365.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 120.3 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 199.5 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 64.4 |
CdS (mp-672) | <1 1 0> | <1 0 -1> | 365.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 213.3 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 33.2 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 95.8 |
Te2W (mp-22693) | <0 1 0> | <1 1 -1> | 269.9 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 193.3 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 240.6 |
Te2W (mp-22693) | <1 0 1> | <1 0 1> | 193.3 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 280.7 |
YVO4 (mp-19133) | <1 1 1> | <1 0 1> | 257.7 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 160.4 |
Te2Mo (mp-602) | <1 1 0> | <1 0 1> | 193.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 120.3 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 95.8 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 287.5 |
Te2Mo (mp-602) | <1 0 1> | <1 1 -1> | 269.9 |
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material | dissimilarity | Ehull | # of elements |
---|
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points128 |
U Values-- |
PseudopotentialsVASP PAW: O K_sv |
Final Energy/Atom-4.4885 eV |
Corrected Energy-27.5151 eV
-27.5151 eV = -26.9312 eV (uncorrected energy) - 0.5839 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)