Final Magnetic Moment0.001 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-1.178 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. |
Density5.55 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/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.000 | 282.6 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 0.003 | 193.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.003 | 104.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.003 | 282.6 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.003 | 282.6 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 0.004 | 223.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.004 | 59.5 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.004 | 178.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.005 | 282.6 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 0.005 | 323.8 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.009 | 86.3 |
BaTiO3 (mp-5986) | <0 0 1> | <1 1 1> | 0.014 | 207.9 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 0.014 | 238.0 |
YVO4 (mp-19133) | <1 0 1> | <1 1 1> | 0.025 | 207.9 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.031 | 193.4 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 0.032 | 223.1 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.032 | 59.5 |
Cu (mp-30) | <1 0 0> | <1 1 1> | 0.034 | 52.0 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 0.037 | 258.8 |
GaTe (mp-542812) | <1 0 -1> | <1 0 0> | 0.037 | 230.1 |
Al2O3 (mp-1143) | <1 0 1> | <1 1 0> | 0.041 | 199.3 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 0.042 | 297.5 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.044 | 86.3 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 0.047 | 312.4 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 1> | 0.050 | 129.5 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 0.055 | 223.1 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 0.060 | 223.1 |
MoSe2 (mp-1634) | <1 0 1> | <1 0 1> | 0.062 | 259.0 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 0.067 | 312.4 |
LiTaO3 (mp-3666) | <1 0 1> | <1 0 1> | 0.069 | 226.7 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 0.077 | 267.8 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 0.087 | 312.4 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 1> | 0.087 | 356.2 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 0.092 | 223.1 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 0.097 | 104.1 |
Si (mp-149) | <1 1 0> | <0 0 1> | 0.101 | 297.5 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 1> | 0.102 | 259.0 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 0.103 | 74.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 0.104 | 297.5 |
BN (mp-984) | <1 1 1> | <1 0 0> | 0.113 | 201.3 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.118 | 133.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.120 | 193.4 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 0.123 | 32.4 |
CdS (mp-672) | <1 1 1> | <1 1 1> | 0.127 | 52.0 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 0.128 | 259.0 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 0.128 | 49.8 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 0.128 | 28.8 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 0.129 | 312.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 0.130 | 119.0 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 0.134 | 297.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
88 | 34 | 58 | 0 | 0 | 0 |
34 | 88 | 58 | 0 | 0 | 0 |
58 | 58 | 106 | 0 | 0 | 0 |
0 | 0 | 0 | 58 | 0 | 0 |
0 | 0 | 0 | 0 | 58 | 0 |
0 | 0 | 0 | 0 | 0 | 27 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
17.9 | -0.4 | -9.6 | 0 | 0 | 0 |
-0.4 | 17.9 | -9.6 | 0 | 0 | 0 |
-9.6 | -9.6 | 20 | 0 | 0 | 0 |
0 | 0 | 0 | 17.1 | 0 | 0 |
0 | 0 | 0 | 0 | 17.1 | 0 |
0 | 0 | 0 | 0 | 0 | 36.6 |
Shear Modulus GV38 GPa |
Bulk Modulus KV65 GPa |
Shear Modulus GR29 GPa |
Bulk Modulus KR61 GPa |
Shear Modulus GVRH33 GPa |
Bulk Modulus KVRH63 GPa |
Elastic Anisotropy1.51 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CaEu2O3 (mp-756336) | 0.2099 | 0.099 | 3 |
LiTiTe2 (mp-10189) | 0.1812 | 0.014 | 3 |
ScAgSe2 (mp-12908) | 0.1752 | 0.002 | 3 |
LiSnS2 (mp-27683) | 0.1654 | 0.098 | 3 |
GdAgSe2 (mp-1097028) | 0.1786 | 0.012 | 3 |
Li8Cr(FeO4)3 (mp-767681) | 0.5378 | 1.300 | 4 |
Li8TiMn3O12 (mp-767679) | 0.5561 | 0.088 | 4 |
Li8Mn(FeO4)3 (mp-766973) | 0.5523 | 0.073 | 4 |
Li8MnCr3O12 (mp-766919) | 0.6004 | 0.112 | 4 |
Li8Mn3CrO12 (mp-765119) | 0.5505 | 0.107 | 4 |
RhN (mp-999263) | 0.0588 | 0.597 | 2 |
IrN (mp-1066162) | 0.0043 | 1.001 | 2 |
FeS (mp-849066) | 0.0233 | 0.316 | 2 |
TiAs (mp-10052) | 0.0384 | 0.013 | 2 |
MnBi (mp-22878) | 0.0068 | 0.449 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.6648 | 0.005 | 5 |
Na (mp-999501) | 0.5581 | 0.116 | 1 |
Sb (mp-632286) | 0.7239 | 0.059 | 1 |
Bi (mp-567379) | 0.5488 | 0.062 | 1 |
Te (mp-570459) | 0.6393 | 0.044 | 1 |
Bi (mp-1096851) | 0.7169 | 0.099 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sc_sv Te |
Final Energy/Atom-5.9155 eV |
Corrected Energy-23.6620 eV
-23.6620 eV = -23.6620 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)