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-1.693 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. |
Density6.02 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.745 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 |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
InAs (mp-20305) | <1 0 0> | <0 0 1> | 296.3 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 211.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 268.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 225.8 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 225.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 56.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 112.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 112.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 268.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 183.4 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 268.1 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 225.8 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 254.0 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 159.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 84.7 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 236.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 268.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 197.5 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 211.7 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 239.9 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 183.4 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 225.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 42.3 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 211.7 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 268.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 338.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 127.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 127.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 169.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 169.3 |
BN (mp-984) | <1 0 0> | <0 0 1> | 254.0 |
BN (mp-984) | <1 0 1> | <0 0 1> | 225.8 |
BN (mp-984) | <1 1 0> | <0 0 1> | 268.1 |
BN (mp-984) | <1 1 1> | <0 0 1> | 310.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 98.8 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 225.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 183.4 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 169.3 |
Al (mp-134) | <1 0 0> | <0 0 1> | 112.9 |
Al (mp-134) | <1 1 0> | <0 0 1> | 112.9 |
Al (mp-134) | <1 1 1> | <0 0 1> | 268.1 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 98.8 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 225.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 56.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 141.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 296.3 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 319.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 296.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 169.3 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 225.8 |
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 |
---|---|---|---|
ZnCoO2 (mp-779972) | 0.0268 | 0.103 | 3 |
LiErS2 (mp-15791) | 0.0333 | 0.000 | 3 |
LiYSe2 (mp-15794) | 0.0336 | 0.000 | 3 |
LiDySe2 (mp-15795) | 0.0294 | 0.000 | 3 |
LiHoSe2 (mp-15796) | 0.0152 | 0.000 | 3 |
Mg30NiCO32 (mp-1098942) | 0.0343 | 0.176 | 4 |
Mg30NiCO32 (mp-1098940) | 0.0350 | 0.215 | 4 |
Mg30BCO32 (mp-1038423) | 0.0409 | 0.282 | 4 |
Mg30NiCO32 (mp-1036764) | 0.0404 | 0.215 | 4 |
Mg30FeBO32 (mp-1037420) | 0.0375 | 0.163 | 4 |
NiO (mp-715434) | 0.0372 | 0.000 | 2 |
MnS (mp-850034) | 0.0211 | 0.000 | 2 |
CuO (mp-14549) | 0.0416 | 0.172 | 2 |
CoO (mp-715442) | 0.0372 | 0.037 | 2 |
MnO (mp-714882) | 0.0208 | 0.000 | 2 |
Se (mp-7755) | 0.1223 | 0.181 | 1 |
K (mp-998881) | 0.1267 | 0.120 | 1 |
U (mp-1056699) | 0.1303 | 0.166 | 1 |
S (mp-10869) | 0.1271 | 0.626 | 1 |
P (mp-53) | 0.1236 | 0.144 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Er_3 Se |
Final Energy/Atom-5.0598 eV |
Corrected Energy-20.2392 eV
-20.2392 eV = -20.2392 eV (uncorrected energy)
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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)