Final Magnetic Moment0.002 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-2.420 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. |
Density4.59 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.915 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/m [176] |
Hall-P 6c |
Point Group6/m |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 231.9 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 231.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 185.5 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 270.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 231.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 324.6 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 231.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 185.5 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 133.7 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 231.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 270.1 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 308.7 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 154.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 324.6 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 231.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 231.9 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 324.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 308.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 324.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 46.4 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 154.3 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 270.1 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 133.7 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 231.5 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 231.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 154.3 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 231.5 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 77.2 |
C (mp-66) | <1 1 0> | <1 0 0> | 308.7 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 231.5 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 231.5 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 133.7 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 77.2 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 77.2 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 278.3 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 92.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 324.6 |
BN (mp-984) | <1 0 1> | <1 0 0> | 308.7 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 154.3 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 154.3 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 185.5 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 231.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 46.4 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 324.6 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 231.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 139.1 |
MoS2 (mp-1434) | <1 0 0> | <1 0 1> | 270.1 |
Al (mp-134) | <1 0 0> | <1 0 0> | 308.7 |
Al (mp-134) | <1 1 1> | <0 0 1> | 324.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 324.6 |
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 |
---|---|---|---|
BaSi4O9 (mp-9478) | 0.6811 | 0.032 | 3 |
K2Si4O9 (mp-8380) | 0.1785 | 0.031 | 3 |
CoP2O7 (mp-585206) | 0.6812 | 0.052 | 3 |
CrP2O7 (mp-773586) | 0.6840 | 0.081 | 3 |
TiAs2O7 (mp-17196) | 0.6691 | 0.000 | 3 |
K2Ti(SiO3)3 (mp-6810) | 0.3913 | 0.006 | 4 |
Rb2Si3SnO9 (mp-17382) | 0.4017 | 0.000 | 4 |
Cs2Sn(GeO3)3 (mp-540707) | 0.3160 | 0.000 | 4 |
TiTl2(GeO3)3 (mp-17020) | 0.4355 | 0.000 | 4 |
Rb2Ti(SiO3)3 (mp-17037) | 0.2412 | 0.000 | 4 |
Nb2O5 (mp-776896) | 0.7428 | 0.059 | 2 |
K2TiAl(PO4)3 (mp-677733) | 0.6545 | 0.000 | 5 |
K4Ti3Ni(PO4)6 (mp-698691) | 0.6830 | 0.014 | 5 |
K4NbFe3(PO4)6 (mp-743604) | 0.6885 | 0.128 | 5 |
KBaFe2(PO4)3 (mp-743573) | 0.7093 | 0.000 | 5 |
RbScAsO4F (mp-15865) | 0.6265 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Ti_pv Ge_d O |
Final Energy/Atom-6.5369 eV |
Corrected Energy-208.4740 eV
Uncorrected energy = -196.1080 eV
Composition-based energy adjustment (-0.687 eV/atom x 18.0 atoms) = -12.3660 eV
Corrected energy = -208.4740 eV
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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)