Final Magnetic Moment0.001 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-3.364 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.010 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. |
Density3.14 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToKAlO2 + KAl11O17 |
Band Gap4.143 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <0 0 1> | <1 1 0> | 205.1 |
C (mp-48) | <1 0 0> | <1 0 0> | 75.9 |
C (mp-48) | <1 0 1> | <0 0 1> | 321.1 |
C (mp-48) | <1 1 0> | <1 0 0> | 227.8 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 282.6 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 245.1 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 282.6 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 128.4 |
CeO2 (mp-20194) | <1 1 1> | <1 0 -1> | 207.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 192.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 276.0 |
SiO2 (mp-6930) | <0 0 1> | <1 0 -1> | 276.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 256.8 |
KCl (mp-23193) | <1 1 0> | <1 1 -1> | 292.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 128.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 227.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 227.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 122.5 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 276.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 192.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 321.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 227.8 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 192.6 |
Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 276.0 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 303.7 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 -1> | 276.0 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 -1> | 292.6 |
CdWO4 (mp-19387) | <0 1 1> | <0 1 1> | 282.6 |
CdWO4 (mp-19387) | <1 0 0> | <0 1 0> | 275.7 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 227.8 |
Te2Mo (mp-602) | <0 0 1> | <1 0 -1> | 276.0 |
Te2Mo (mp-602) | <1 0 0> | <1 0 -1> | 276.0 |
Te2Mo (mp-602) | <1 0 1> | <1 0 -1> | 276.0 |
Ni (mp-23) | <1 0 0> | <1 0 1> | 122.5 |
Ni (mp-23) | <1 1 0> | <0 1 1> | 282.6 |
Ni (mp-23) | <1 1 1> | <1 0 -1> | 276.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 -1> | 69.0 |
GaSe (mp-1943) | <1 0 0> | <1 1 0> | 205.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 321.1 |
BN (mp-984) | <1 0 0> | <1 0 0> | 75.9 |
BN (mp-984) | <1 0 1> | <0 1 1> | 282.6 |
BN (mp-984) | <1 1 0> | <1 0 -1> | 69.0 |
BN (mp-984) | <1 1 1> | <1 0 0> | 303.7 |
MoS2 (mp-1434) | <0 0 1> | <1 0 -1> | 276.0 |
Al (mp-134) | <1 1 1> | <1 0 0> | 227.8 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 256.8 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 303.7 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 128.4 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 321.1 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 1> | 282.6 |
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 |
---|---|---|---|
Li3CuF6 (mp-760255) | 0.6294 | 0.000 | 3 |
Li3CrF6 (mp-561396) | 0.6402 | 0.000 | 3 |
Co3TeO6 (mp-645717) | 0.6028 | 0.000 | 3 |
Li3AlF6 (mp-15254) | 0.5886 | 0.000 | 3 |
Li3GaF6 (mp-15558) | 0.6299 | 0.000 | 3 |
NaTi2Ga5O12 (mp-554441) | 0.5880 | 0.001 | 4 |
NaTi2Al5O12 (mp-560591) | 0.5230 | 0.000 | 4 |
Mg4Co5(TeO6)3 (mvc-3034) | 0.6135 | 0.014 | 4 |
Zn4Co5(TeO6)3 (mvc-3070) | 0.5973 | 0.000 | 4 |
Mg4Mn5(TeO6)3 (mvc-3147) | 0.6127 | 0.038 | 4 |
Sc2O3 (mp-775837) | 0.6919 | 0.082 | 2 |
Fe2O3 (mp-628327) | 0.7464 | 0.116 | 2 |
Al2O3 (mp-2254) | 0.6706 | 0.017 | 2 |
Fe2O3 (mp-715516) | 0.6912 | 0.116 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Al O |
Final Energy/Atom-7.2918 eV |
Corrected Energy-369.6684 eV
-369.6684 eV = -350.0043 eV (uncorrected energy) - 19.6641 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)