Final Magnetic Moment1.012 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.752 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. |
Density3.43 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.287 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/m [11] |
Hall-P 2yb |
Point Group2/m |
Crystal Systemmonoclinic |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 99.9 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 -1> | 289.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 295.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 176.7 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 328.7 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 328.7 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 230.1 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 295.8 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 330.4 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 361.6 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 262.9 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 295.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 309.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 84.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 309.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 330.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 -1> | 289.2 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 262.9 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 328.7 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 176.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 275.3 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 197.2 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 253.6 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 164.3 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 361.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 199.9 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 199.9 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 295.8 |
TePb (mp-19717) | <1 1 1> | <1 0 1> | 299.8 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 361.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 309.3 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 295.8 |
BN (mp-984) | <1 1 1> | <1 0 -1> | 271.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 197.2 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 230.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 132.5 |
TeO2 (mp-2125) | <0 1 1> | <1 1 -1> | 289.2 |
SiC (mp-7631) | <0 0 1> | <1 1 0> | 90.7 |
SiC (mp-7631) | <1 0 0> | <0 1 0> | 230.1 |
SiC (mp-7631) | <1 0 1> | <0 1 0> | 328.7 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 1> | 299.8 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 309.3 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 88.4 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 176.7 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 253.6 |
TiO2 (mp-2657) | <0 0 1> | <1 0 1> | 299.8 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 262.9 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 230.1 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 230.1 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 230.1 |
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material | dissimilarity | Ehull | # of elements |
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Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: K_sv V_pv H Se O |
Final Energy/Atom-5.7910 eV |
Corrected Energy-152.1797 eV
-152.1797 eV = -138.9836 eV (uncorrected energy) - 9.8321 eV (MP Anion Correction) - 3.3640 eV (MP Advanced 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)