Final Magnetic Moment1.001 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-0.986 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.484 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. |
Density8.41 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBiO2 |
Band Gap0.000 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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 231.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 231.6 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 1> | 208.7 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 202.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 231.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 109.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 195.1 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 190.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 87.9 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 182.9 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 231.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 158.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 256.0 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 322.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 195.1 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 152.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 36.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 134.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 317.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 280.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 85.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 285.5 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 322.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 121.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 190.4 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 292.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 322.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 253.7 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 322.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 195.1 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 231.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 256.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 87.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 170.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 253.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 256.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 182.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 182.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 85.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 182.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 85.3 |
Te2W (mp-22693) | <1 0 1> | <1 1 0> | 101.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 48.8 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 260.9 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 234.3 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 253.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 256.0 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 195.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 256.0 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 202.9 |
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 |
---|---|---|---|
Ba(NdS2)2 (mp-34459) | 0.7276 | 0.052 | 3 |
Ba(NdSe2)2 (mp-36007) | 0.7497 | 0.013 | 3 |
Ba(CeS2)2 (mp-38417) | 0.7388 | 0.049 | 3 |
Sr(ErS2)2 (mp-38728) | 0.7405 | 0.094 | 3 |
Dy2PbS4 (mp-675209) | 0.7350 | 0.068 | 3 |
Zn6Sb5 (mp-672684) | 0.5994 | 0.210 | 2 |
LiSi (mp-570363) | 0.6635 | 0.206 | 2 |
ScF3 (mp-695817) | 0.6468 | 0.864 | 2 |
MgSi (mp-1073728) | 0.7367 | 0.093 | 2 |
P2W (mp-11329) | 0.7384 | 0.014 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Bi O |
Final Energy/Atom-5.1135 eV |
Corrected Energy-33.4900 eV
-33.4900 eV = -30.6808 eV (uncorrected energy) - 2.8092 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)