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-0.769 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. |
Density3.25 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/mcm [193] |
Hall-P 6c 2 |
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] |
---|---|---|---|---|
ZrO2 (mp-2858) | <1 0 -1> | <1 1 1> | 0.007 | 289.1 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 0.021 | 289.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.031 | 162.1 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.045 | 289.1 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.048 | 289.1 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.055 | 162.1 |
Ge (mp-32) | <1 1 1> | <1 1 1> | 0.061 | 289.1 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.108 | 184.2 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.108 | 138.2 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.119 | 184.2 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 0.124 | 159.6 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 0.128 | 159.6 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 0.129 | 216.1 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.129 | 162.1 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.130 | 138.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 0.141 | 213.0 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.143 | 239.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 0.157 | 216.1 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.170 | 162.1 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.187 | 319.1 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 0.189 | 216.1 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.211 | 184.2 |
CaF2 (mp-2741) | <1 1 0> | <0 0 1> | 0.211 | 216.1 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 0.214 | 216.1 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.216 | 216.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.218 | 216.1 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 0.222 | 46.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 0.229 | 159.6 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 0.230 | 230.3 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 0.231 | 230.3 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.231 | 239.3 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 1> | 0.243 | 213.0 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 0.243 | 216.1 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 0.256 | 230.3 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.256 | 322.4 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.266 | 184.2 |
TiO2 (mp-390) | <1 1 0> | <1 0 1> | 0.271 | 213.0 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 0.276 | 46.1 |
CaF2 (mp-2741) | <1 0 0> | <1 0 1> | 0.281 | 213.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 0.290 | 46.1 |
GaP (mp-2490) | <1 0 0> | <1 0 1> | 0.294 | 213.0 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 0.321 | 276.4 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.328 | 162.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.329 | 162.1 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 0.330 | 230.3 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 0.330 | 230.3 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 0.342 | 46.1 |
SrTiO3 (mp-4651) | <1 1 1> | <1 0 1> | 0.366 | 71.0 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.372 | 162.1 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.377 | 239.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
207 | 51 | 35 | 0 | 0 | 0 |
51 | 207 | 35 | 0 | 0 | 0 |
35 | 35 | 155 | 0 | 0 | 0 |
0 | 0 | 0 | 67 | 0 | 0 |
0 | 0 | 0 | 0 | 67 | 0 |
0 | 0 | 0 | 0 | 0 | 78 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.3 | -1.1 | -0.9 | 0 | 0 | 0 |
-1.1 | 5.3 | -0.9 | 0 | 0 | 0 |
-0.9 | -0.9 | 6.9 | 0 | 0 | 0 |
0 | 0 | 0 | 14.8 | 0 | 0 |
0 | 0 | 0 | 0 | 14.8 | 0 |
0 | 0 | 0 | 0 | 0 | 12.8 |
Shear Modulus GV72 GPa |
Bulk Modulus KV90 GPa |
Shear Modulus GR72 GPa |
Bulk Modulus KR88 GPa |
Shear Modulus GVRH72 GPa |
Bulk Modulus KVRH89 GPa |
Elastic Anisotropy0.08 |
Poisson's Ratio0.18 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Hf3Nb2Ga3 (mp-30644) | 0.5198 | 0.000 | 3 |
Ca5MnPb3 (mp-680842) | 0.6427 | 0.180 | 3 |
Zr5SiSb3 (mp-542816) | 0.7457 | 0.000 | 3 |
Zr3Ti2Ga3 (mp-30676) | 0.4479 | 0.000 | 3 |
La5Sb3Br (mp-29684) | 0.7492 | 0.000 | 3 |
Dy5Sn3 (mp-30623) | 0.0921 | 0.000 | 2 |
Ho5Sn3 (mp-30735) | 0.1042 | 0.000 | 2 |
Y5Sn3 (mp-567412) | 0.0846 | 0.000 | 2 |
Nd5Sn3 (mp-510503) | 0.0173 | 0.000 | 2 |
Sc5Ge3 (mp-17190) | 0.0461 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sc_sv Si |
Final Energy/Atom-6.7603 eV |
Corrected Energy-108.1652 eV
-108.1652 eV = -108.1652 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)