Final Magnetic Moment7.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-1.695 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. |
Density5.60 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.176 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%)
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 102.8 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 235.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 58.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 146.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 249.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 220.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 293.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 235.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 235.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 58.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 308.4 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 220.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 279.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 102.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 220.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 337.8 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 240.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 190.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 323.1 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 264.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 279.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 308.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 293.7 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 293.7 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 293.7 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 190.9 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 1> | 163.3 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 235.0 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 308.4 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 58.7 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 279.1 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 132.2 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 352.5 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 132.2 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 279.1 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 220.3 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 235.0 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 367.2 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 190.9 |
C (mp-66) | <1 0 0> | <0 0 1> | 102.8 |
C (mp-66) | <1 1 0> | <0 0 1> | 73.4 |
C (mp-66) | <1 1 1> | <0 0 1> | 190.9 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 308.4 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 235.0 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 58.7 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 220.3 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 249.7 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 220.3 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 279.1 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 235.0 |
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 |
---|---|---|---|
LiTiS2 (mp-755414) | 0.0467 | 0.036 | 3 |
NaPrTe2 (mp-11151) | 0.0467 | 0.000 | 3 |
LiTbSe2 (mp-15793) | 0.0286 | 0.000 | 3 |
LiYSe2 (mp-15794) | 0.0434 | 0.000 | 3 |
LiDySe2 (mp-15795) | 0.0460 | 0.000 | 3 |
Mg30VCO32 (mp-1098959) | 0.0907 | 0.129 | 4 |
Mg30CuCO32 (mp-1098870) | 0.0890 | 0.147 | 4 |
Mg30SiBO32 (mp-1098470) | 0.0880 | 0.176 | 4 |
Mg30ZnCO32 (mp-1037091) | 0.0889 | 0.120 | 4 |
Mg30CuCO32 (mp-1037140) | 0.0882 | 0.147 | 4 |
NiO (mp-715434) | 0.1106 | 0.000 | 2 |
MnS (mp-850034) | 0.0950 | 0.060 | 2 |
KC (mp-1064300) | 0.0853 | 2.333 | 2 |
KC (mp-1064814) | 0.0768 | 2.333 | 2 |
MnO (mp-714882) | 0.0739 | 0.000 | 2 |
Hg (mp-982872) | 0.1514 | 0.020 | 1 |
Se (mp-7755) | 0.1339 | 0.182 | 1 |
K (mp-998881) | 0.1624 | 0.120 | 1 |
Te (mp-10654) | 0.1319 | 0.044 | 1 |
P (mp-53) | 0.1568 | 0.146 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Se Gd |
Final Energy/Atom-7.4378 eV |
Corrected Energy-29.7512 eV
-29.7512 eV = -29.7512 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)