Final Magnetic Moment0.001 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-3.217 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density3.62 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.284 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 295.6 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 211.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 295.6 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 195.0 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 260.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 211.1 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 168.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 84.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 211.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 337.8 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 236.3 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 283.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 42.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 211.1 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 195.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 337.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 195.0 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 236.3 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 168.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 126.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 42.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 157.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 126.7 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 283.0 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 325.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 126.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 325.0 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 253.3 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 325.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 337.8 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 168.9 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 168.9 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 168.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 337.8 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 195.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 211.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 211.1 |
BN (mp-984) | <1 0 1> | <0 0 1> | 253.3 |
BN (mp-984) | <1 1 0> | <0 0 1> | 168.9 |
BN (mp-984) | <1 1 1> | <0 0 1> | 168.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 295.6 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 195.0 |
MoS2 (mp-1434) | <1 1 0> | <1 0 1> | 236.3 |
MoS2 (mp-1434) | <1 1 1> | <1 0 1> | 236.3 |
Al (mp-134) | <1 1 0> | <1 0 0> | 325.0 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 211.1 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 130.0 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 195.0 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 337.8 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 236.3 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ca2B2O5 (mp-3859) | 0.3151 | 0.006 | 3 |
Ba2B2O5 (mp-753413) | 0.4749 | 0.005 | 3 |
Ba2B2O5 (mp-771158) | 0.2217 | 0.000 | 3 |
Ca2B2O5 (mp-1019560) | 0.4155 | 0.000 | 3 |
Ca2B2O5 (mp-1019559) | 0.4153 | 0.000 | 3 |
Ca2CuH6(CO2)6 (mp-709019) | 0.7050 | 0.159 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv B O |
Final Energy/Atom-7.4352 eV |
Corrected Energy-281.7138 eV
-281.7138 eV = -267.6680 eV (uncorrected energy) - 14.0458 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)