Final Magnetic Moment0.010 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-1.220 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. |
Density7.26 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/mcm [193] |
Hall-P 6c 2 |
Point Group6/mmm |
Crystal Systemhexagonal |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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 0> | <1 0 0> | 275.5 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 119.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 215.7 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 300.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 215.7 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 167.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 119.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 71.9 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 120.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 359.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 167.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 275.5 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 359.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 220.4 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 330.6 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 287.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 71.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 167.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 71.9 |
BN (mp-984) | <1 1 0> | <1 0 0> | 165.3 |
Al (mp-134) | <1 1 0> | <0 0 1> | 359.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 300.4 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 275.5 |
LiGaO2 (mp-5854) | <1 1 1> | <1 1 0> | 286.3 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 215.7 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 71.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 24.0 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 71.9 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 300.4 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 286.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 275.5 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 286.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 167.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 335.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 143.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 287.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 119.8 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 286.3 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 71.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 180.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 275.5 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 275.5 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 275.5 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 215.7 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 71.9 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 286.3 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 286.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 95.9 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 287.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 220.4 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2V3O6 (mp-762271) | 0.3252 | 0.050 | 3 |
Li3V7O12 (mp-762285) | 0.3845 | 0.078 | 3 |
Li2(CoO2)3 (mp-764999) | 0.3862 | 0.157 | 3 |
Li2Ti3O6 (mp-760539) | 0.3660 | 0.064 | 3 |
Li2(FeO2)3 (mp-763691) | 0.3658 | 0.283 | 3 |
Li4Ti3V3O12 (mp-763632) | 0.3227 | 0.065 | 4 |
Li2MnCr2O6 (mp-850919) | 0.3405 | 0.056 | 4 |
Li2Cr2FeO6 (mp-782636) | 0.3461 | 0.804 | 4 |
Li4V3Cr3O12 (mp-850080) | 0.3292 | 0.053 | 4 |
Li2Ti(FeO3)2 (mp-762684) | 0.3317 | 0.246 | 4 |
V6C5 (mp-28731) | 0.4050 | 0.000 | 2 |
Fe7O8 (mp-715333) | 0.4314 | 0.064 | 2 |
Yb43Se45 (mp-684686) | 0.4342 | 0.196 | 2 |
Ta5N6 (mp-1642) | 0.0407 | 0.000 | 2 |
Nb6C5 (mp-2760) | 0.4055 | 0.000 | 2 |
Li6Mn3Cr2Fe3O16 (mp-861553) | 0.6078 | 0.882 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv N |
Final Energy/Atom-10.1491 eV |
Corrected Energy-223.2811 eV
-223.2811 eV = -223.2811 eV (uncorrected energy)
|
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)