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-2.930 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.109 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. |
Density3.76 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSnO + CaSiO3 + SiO2 |
Band Gap2.877 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 |
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> | <1 1 0> | 77.2 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 211.4 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 77.2 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 281.7 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 281.7 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 231.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 211.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 127.9 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 231.7 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 169.0 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 317.1 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 338.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 154.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 211.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 52.8 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 208.6 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 281.7 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 211.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 208.6 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 231.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 308.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 208.6 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 338.0 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 317.1 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 208.6 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 317.1 |
BN (mp-984) | <1 0 0> | <0 1 0> | 338.0 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 338.0 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 52.8 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 264.2 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 308.9 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 225.3 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 208.6 |
MoS2 (mp-1434) | <1 1 0> | <0 1 0> | 112.7 |
Al (mp-134) | <1 0 0> | <1 1 0> | 308.9 |
Al (mp-134) | <1 1 0> | <0 0 1> | 208.6 |
TeO2 (mp-2125) | <0 1 1> | <0 1 0> | 225.3 |
TeO2 (mp-2125) | <1 0 1> | <0 1 0> | 225.3 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 105.7 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 317.1 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 338.0 |
TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 281.7 |
SiC (mp-7631) | <0 0 1> | <1 1 0> | 231.7 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 225.3 |
MgO (mp-1265) | <1 1 1> | <0 1 0> | 225.3 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 154.5 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 52.8 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 264.2 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 317.1 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 158.5 |
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 |
---|---|---|---|
UP2O7 (mp-30330) | 0.7022 | 0.104 | 3 |
Gd(PO3)3 (mp-559288) | 0.6850 | 0.018 | 3 |
Ca(SeO3)2 (mp-772779) | 0.6959 | 0.044 | 3 |
SrSiO3 (mp-561547) | 0.7028 | 0.036 | 3 |
K15Re7N19 (mp-1029863) | 0.6954 | 0.000 | 3 |
LiSbP2O7 (mp-684106) | 0.6615 | 0.047 | 4 |
Li2MnP2O7 (mp-853134) | 0.5509 | 0.079 | 4 |
Li2FeP2O7 (mp-765934) | 0.6401 | 0.081 | 4 |
Li2CoP2O7 (mp-761663) | 0.6270 | 0.072 | 4 |
CaSn(GeO3)2 (mvc-8132) | 0.6192 | 0.065 | 4 |
NaCaAlSi2O7 (mp-686526) | 0.7457 | 0.239 | 5 |
Cu3As2H2PbO10 (mp-721072) | 0.7438 | 0.037 | 5 |
CaCuAsHO5 (mp-510729) | 0.5306 | 0.015 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Si Sn_d O |
Final Energy/Atom-7.1644 eV |
Corrected Energy-151.7147 eV
-151.7147 eV = -143.2872 eV (uncorrected energy) - 8.4275 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)