Final Magnetic Moment0.000 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-1.738 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.080 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. |
Density2.51 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToK5YO4 + K |
Band Gap0.046 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 MauguinP63mc [186] |
HallP 6c 2c |
Point Group6mm |
Crystal Systemhexagonal |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 76.4 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 315.4 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 126.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 76.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 126.2 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 252.3 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 252.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 252.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 315.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 189.3 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 133.4 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 198.2 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | 218.5 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 189.3 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 218.5 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 315.4 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 252.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 252.3 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 133.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 189.3 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 229.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 252.3 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 189.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 315.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 189.3 |
ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 133.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 229.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 189.3 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 252.3 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 189.3 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 63.1 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 76.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 76.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 305.8 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 1> | 297.3 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 315.4 |
MoS2 (mp-1434) | <1 0 0> | <1 0 1> | 198.2 |
Al (mp-134) | <1 1 0> | <1 0 0> | 189.3 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 252.3 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 315.4 |
CdTe (mp-406) | <1 0 0> | <1 1 0> | 218.5 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 63.1 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 76.4 |
SiC (mp-7631) | <1 1 0> | <1 0 0> | 252.3 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 1> | 297.3 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 305.8 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 305.8 |
TiO2 (mp-2657) | <0 0 1> | <1 0 1> | 297.3 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 315.4 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 315.4 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ca4Cl6O (mp-23326) | 0.3177 | 0.000 | 3 |
Yb4Br6O (mp-850213) | 0.3469 | 0.005 | 3 |
Yb4Cl6O (mp-554831) | 0.3247 | 0.000 | 3 |
Eu4Br6O (mp-559031) | 0.3577 | 0.000 | 3 |
Sr4Br6O (mp-556049) | 0.3515 | 0.000 | 3 |
La4S3NCl3 (mp-559256) | 0.3603 | 0.000 | 4 |
Nd4S3NCl3 (mp-559514) | 0.3377 | 0.000 | 4 |
Pr4S3NCl3 (mp-558143) | 0.3442 | 0.000 | 4 |
K4Sr2SnAs4 (mp-570311) | 0.5221 | 0.000 | 4 |
Na3Ca3AlAs4 (mp-15572) | 0.5445 | 0.000 | 4 |
Ga2I3 (mp-636675) | 0.4707 | 0.000 | 2 |
GaBr2 (mp-650841) | 0.7314 | 0.010 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Y_sv O |
Final Energy/Atom-4.4689 eV |
Corrected Energy-103.9348 eV
-103.9348 eV = -98.3165 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)
|
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)