Final Magnetic Moment1.139 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-2.630 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. |
Density3.47 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.601 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 |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <1 0 0> | 248.3 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 82.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 313.9 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 224.2 |
SiO2 (mp-6930) | <0 0 1> | <1 0 -1> | 220.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 294.0 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 269.0 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 248.3 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 220.5 |
LiF (mp-1138) | <1 1 1> | <1 0 -1> | 147.0 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 313.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 -1> | 220.5 |
TePb (mp-19717) | <1 0 0> | <1 0 -1> | 220.5 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 179.3 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 269.0 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 266.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 224.2 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 111.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 82.8 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 224.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 165.6 |
Te2W (mp-22693) | <0 1 1> | <1 0 -1> | 294.0 |
Ag (mp-124) | <1 0 0> | <1 0 -1> | 220.5 |
Ag (mp-124) | <1 1 1> | <1 0 -1> | 147.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 224.2 |
BN (mp-984) | <1 0 1> | <0 1 1> | 140.4 |
BN (mp-984) | <1 1 1> | <1 0 -1> | 294.0 |
MoS2 (mp-1434) | <0 0 1> | <1 0 -1> | 220.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 82.8 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 224.2 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 82.8 |
CdTe (mp-406) | <1 0 0> | <1 0 -1> | 220.5 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 -1> | 220.5 |
PbS (mp-21276) | <1 1 1> | <1 0 0> | 248.3 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 165.6 |
Ni (mp-23) | <1 0 0> | <1 0 -1> | 73.5 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 89.7 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 224.2 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 313.9 |
BaTiO3 (mp-5986) | <1 1 0> | <0 1 0> | 266.2 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 313.9 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 89.7 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 269.0 |
SiC (mp-11714) | <1 1 1> | <0 0 1> | 269.0 |
TiO2 (mp-2657) | <0 0 1> | <1 0 -1> | 220.5 |
TiO2 (mp-2657) | <1 0 0> | <1 1 -1> | 152.0 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 313.9 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 179.3 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 313.9 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 134.5 |
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Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: O P Ca_sv Cu_pv |
Final Energy/Atom-6.7739 eV |
Corrected Energy-374.7178 eV
-374.7178 eV = -352.2445 eV (uncorrected energy) - 22.4733 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)