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-0.547 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. |
Density7.11 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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/m [176] |
Hall-P 6c |
Point Group6/m |
Crystal Systemhexagonal |
Topological ClassificationSM*
|
SubclassificationES†
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Crossing TypeLine
|
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 196.1 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 301.9 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 339.6 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 113.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 339.6 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 264.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 264.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 288.1 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 261.4 |
KCl (mp-23193) | <1 1 0> | <1 1 1> | 116.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 288.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 188.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 339.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 188.7 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 75.5 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 206.4 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 326.8 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 113.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 150.9 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 226.4 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 113.2 |
BN (mp-984) | <1 0 0> | <1 0 0> | 339.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 75.5 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 264.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 288.1 |
Al (mp-134) | <1 1 0> | <1 1 0> | 326.8 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 326.8 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 326.8 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 264.1 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 326.8 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 113.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 288.1 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 264.1 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 96.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 288.1 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 188.7 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 326.8 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 75.5 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 96.0 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 264.1 |
TiO2 (mp-2657) | <1 1 1> | <1 0 1> | 206.4 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 113.2 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 326.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 326.8 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 150.9 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 150.9 |
C (mp-66) | <1 0 0> | <1 0 0> | 37.7 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 264.1 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 264.1 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 113.2 |
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 |
---|---|---|---|
Y4OsBr4 (mp-28744) | 0.6854 | 0.000 | 3 |
Tl5Se2Cl (mp-28920) | 0.7270 | 0.000 | 3 |
Li2CuS2 (mp-754086) | 0.7332 | 0.094 | 3 |
Hf5ZrTe8 (mp-678358) | 0.6293 | 0.000 | 3 |
ScB4Os3 (mp-10504) | 0.7098 | 0.008 | 3 |
Nb3Te4 (mp-7564) | 0.5072 | 0.000 | 2 |
Nb3S4 (mp-12627) | 0.6070 | 0.000 | 2 |
Nb3Se4 (mp-561) | 0.4335 | 0.000 | 2 |
Sn3Ru2 (mp-680677) | 0.6145 | 0.002 | 2 |
Ge3Ru2 (mp-706531) | 0.6290 | 0.003 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv Te As |
Final Energy/Atom-6.8891 eV |
Corrected Energy-98.9788 eV
Uncorrected energy = -96.4468 eV
Composition-based energy adjustment (-0.422 eV/atom x 6.0 atoms) = -2.5320 eV
Corrected energy = -98.9788 eV
|
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)