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-1.642 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.051 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. |
Density6.20 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZr3N4 |
Band Gap1.035 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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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> | 72.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 72.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 260.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 124.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 280.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 176.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 239.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 197.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 135.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 218.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 364.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 166.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 197.6 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 280.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 197.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 208.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 145.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 291.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 343.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 280.8 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 264.9 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 291.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 72.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 197.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 208.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 197.6 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 152.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 197.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 135.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 208.0 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 322.4 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 249.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 187.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 208.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 197.6 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 166.4 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 264.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 88.3 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 176.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 218.4 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 266.7 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 264.9 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 72.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 10.4 |
Te2Mo (mp-602) | <1 0 1> | <1 0 1> | 266.7 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 124.8 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 264.9 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 270.4 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 93.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 52.0 |
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 |
---|---|---|---|
Li8CeO6 (mp-8611) | 0.4646 | 0.002 | 3 |
Li8TbO6 (mp-8425) | 0.4543 | 0.050 | 3 |
Li8BiO6 (mp-754586) | 0.4331 | 0.033 | 3 |
Li8PbO6 (mp-22538) | 0.4681 | 0.001 | 3 |
Li8TeO6 (mp-760690) | 0.4443 | 0.087 | 3 |
Li6Mn(FeO3)2 (mp-764386) | 0.6001 | 0.040 | 4 |
K2Th(CuS2)2 (mp-555425) | 0.6465 | 0.013 | 4 |
MgFeBiO5 (mvc-7962) | 0.7242 | 0.278 | 4 |
LiFeCuS2 (mp-755288) | 0.6269 | 0.262 | 4 |
Na2Zr(CuS2)2 (mp-556536) | 0.7450 | 0.000 | 4 |
Mg3As2 (mp-7891) | 0.6458 | 0.018 | 2 |
Hf3N4 (mp-754434) | 0.0271 | 0.074 | 2 |
Ce7O12 (mp-2629) | 0.6342 | 0.000 | 2 |
Sc2O3 (mp-13060) | 0.6327 | 0.132 | 2 |
Th3N4 (mp-467) | 0.2782 | 0.000 | 2 |
Li10Ti2Fe3Co3O16 (mp-778830) | 0.7250 | 0.093 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv N |
Final Energy/Atom-9.8496 eV |
Corrected Energy-68.9472 eV
-68.9472 eV = -68.9472 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)