Final Magnetic Moment0.996 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-1.707 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. |
Density3.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.090 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] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 153.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 290.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 307.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 256.1 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 172.2 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 226.3 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 204.9 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 172.2 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 172.2 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 201.8 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 153.7 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 307.3 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 256.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 307.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 226.3 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 219.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 226.3 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 307.3 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 307.3 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 96.9 |
CdTe (mp-406) | <1 0 0> | <1 1 1> | 179.6 |
BN (mp-984) | <1 0 0> | <0 0 1> | 96.9 |
BN (mp-984) | <1 1 0> | <1 0 0> | 100.9 |
Al (mp-134) | <1 0 0> | <0 1 0> | 256.1 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 307.3 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 307.3 |
GdScO3 (mp-5690) | <0 1 0> | <0 1 0> | 307.3 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 226.3 |
GdScO3 (mp-5690) | <1 1 0> | <0 1 0> | 307.3 |
Mg (mp-153) | <1 0 1> | <0 1 0> | 153.7 |
TiO2 (mp-2657) | <0 0 1> | <1 0 1> | 172.2 |
TiO2 (mp-2657) | <1 0 0> | <0 1 1> | 109.6 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 153.7 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 96.9 |
GaP (mp-2490) | <1 0 0> | <0 1 0> | 153.7 |
C (mp-66) | <1 1 0> | <1 0 0> | 201.8 |
GdScO3 (mp-5690) | <1 1 1> | <0 1 1> | 219.2 |
TbScO3 (mp-31119) | <0 1 0> | <0 1 0> | 307.3 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 0> | 226.3 |
TbScO3 (mp-31119) | <1 1 0> | <0 1 0> | 307.3 |
Ni (mp-23) | <1 1 0> | <1 0 -1> | 292.3 |
Mg (mp-153) | <1 1 0> | <0 1 0> | 256.1 |
InSb (mp-20012) | <1 0 0> | <1 1 1> | 179.6 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 226.3 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 290.7 |
TbScO3 (mp-31119) | <1 1 1> | <0 1 1> | 219.2 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 193.8 |
Ni (mp-23) | <1 0 0> | <0 1 0> | 204.9 |
BaTiO3 (mp-5986) | <0 0 1> | <0 1 0> | 256.1 |
C (mp-48) | <1 1 0> | <1 0 -1> | 97.4 |
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Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: V_pv Zn Se O |
Final Energy/Atom-5.8315 eV |
Corrected Energy-282.9797 eV
-282.9797 eV = -256.5876 eV (uncorrected energy) - 19.6641 eV (MP Anion Correction) - 6.7280 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)