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-1.164 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. |
Density3.19 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.949 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 MauguinP63mc [186] |
HallP 6c 2c |
Point Group6mm |
Crystal Systemhexagonal |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <1 0 0> | 280.7 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 93.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 280.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 162.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 93.6 |
BaF2 (mp-1029) | <1 0 0> | <1 1 1> | 198.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 93.6 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 187.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 93.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 114.3 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 93.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 114.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 114.3 |
Al (mp-134) | <1 1 0> | <1 0 0> | 93.6 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 280.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 114.3 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 114.3 |
Al (mp-134) | <1 0 0> | <1 1 0> | 162.0 |
Al (mp-134) | <1 1 1> | <0 0 1> | 114.3 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 280.7 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 187.1 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 280.7 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 93.6 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 114.3 |
LaF3 (mp-905) | <1 0 1> | <1 0 0> | 280.7 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 93.6 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 280.7 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 280.7 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 187.1 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 93.6 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 114.3 |
Ga2O3 (mp-886) | <0 1 0> | <1 0 0> | 280.7 |
Ga2O3 (mp-886) | <1 1 0> | <1 0 0> | 280.7 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 114.3 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 114.3 |
NaCl (mp-22862) | <1 1 0> | <1 0 0> | 93.6 |
MgF2 (mp-1249) | <0 0 1> | <1 1 1> | 198.3 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 187.1 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 0 0> | 93.6 |
MgAl2O4 (mp-3536) | <1 1 1> | <0 0 1> | 114.3 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 187.1 |
Ge (mp-32) | <1 1 0> | <1 0 0> | 93.6 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 0> | 280.7 |
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 |
---|---|---|---|
La3Fe2S7 (mp-675895) | 0.6452 | 0.199 | 3 |
K4SnSe4 (mp-18132) | 0.6526 | 0.000 | 3 |
Na5CoO4 (mp-776641) | 0.7111 | 0.039 | 3 |
Li3VS4 (mp-768440) | 0.7145 | 0.066 | 3 |
Na4GeSe4 (mp-28292) | 0.7030 | 0.005 | 3 |
La4FeSe6O (mp-689533) | 0.3090 | 0.187 | 4 |
Ce4MnSe6O (mp-583771) | 0.3089 | 0.000 | 4 |
Nd4MnSe6O (mp-19592) | 0.3335 | 0.000 | 4 |
La4MnSe6O (mp-19651) | 0.3061 | 0.000 | 4 |
La4MnS6O (mp-19629) | 0.3388 | 0.000 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv In_d Te Cl |
Final Energy/Atom-3.1006 eV |
Corrected Energy-79.0196 eV
Uncorrected energy = -74.4156 eV
Composition-based energy adjustment (-0.422 eV/atom x 8.0 atoms) = -3.3760 eV
Composition-based energy adjustment (-0.614 eV/atom x 2.0 atoms) = -1.2280 eV
Corrected energy = -79.0196 eV
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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)