Final Magnetic Moment0.015 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-0.690 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. |
Density5.10 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%)
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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] |
---|---|---|---|---|
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.004 | 258.0 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.010 | 61.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.011 | 61.9 |
MgF2 (mp-1249) | <1 0 0> | <1 1 1> | 0.027 | 217.5 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.044 | 61.9 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.047 | 61.9 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.049 | 61.9 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 0.052 | 161.2 |
C (mp-66) | <1 0 0> | <1 1 1> | 0.068 | 217.5 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 0.071 | 217.5 |
C (mp-48) | <1 0 0> | <1 1 0> | 0.074 | 268.1 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 0.076 | 206.4 |
TiO2 (mp-2657) | <0 0 1> | <1 1 1> | 0.078 | 108.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.083 | 61.9 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 0.101 | 185.8 |
LiAlO2 (mp-3427) | <0 0 1> | <1 1 1> | 0.103 | 108.7 |
TePb (mp-19717) | <1 0 0> | <1 1 1> | 0.107 | 217.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.113 | 61.9 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 0.145 | 309.6 |
CdTe (mp-406) | <1 0 0> | <1 1 1> | 0.153 | 217.5 |
Fe3O4 (mp-19306) | <1 1 0> | <1 0 0> | 0.157 | 103.2 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.165 | 268.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 0.167 | 206.4 |
LaF3 (mp-905) | <1 0 0> | <1 1 1> | 0.170 | 108.7 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 0.172 | 51.6 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 0.172 | 185.8 |
InSb (mp-20012) | <1 0 0> | <1 1 1> | 0.173 | 217.5 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.175 | 268.1 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 0.192 | 154.8 |
Al (mp-134) | <1 1 0> | <1 0 0> | 0.197 | 206.4 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.198 | 258.0 |
MgF2 (mp-1249) | <0 0 1> | <1 1 1> | 0.200 | 108.7 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 0.204 | 268.1 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.208 | 268.1 |
ZnO (mp-2133) | <1 0 1> | <1 1 0> | 0.212 | 178.7 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 0.223 | 51.6 |
SiC (mp-11714) | <1 0 1> | <1 0 0> | 0.225 | 258.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.233 | 61.9 |
ZrO2 (mp-2858) | <0 0 1> | <1 1 1> | 0.240 | 108.7 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 0> | 0.241 | 89.4 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 0.250 | 258.0 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 0.251 | 206.4 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 0.278 | 51.6 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.316 | 268.1 |
ZnO (mp-2133) | <1 0 0> | <1 0 1> | 0.321 | 241.9 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.336 | 185.8 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 0.350 | 309.7 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 0.351 | 309.7 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.362 | 268.1 |
GaTe (mp-542812) | <1 0 -1> | <1 0 0> | 0.364 | 154.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
153 | 50 | 31 | 0 | 0 | 0 |
50 | 153 | 31 | 0 | 0 | 0 |
31 | 31 | 126 | 0 | 0 | 0 |
0 | 0 | 0 | 48 | 0 | 0 |
0 | 0 | 0 | 0 | 48 | 0 |
0 | 0 | 0 | 0 | 0 | 51 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.5 | -2.2 | -1.3 | 0 | 0 | 0 |
-2.2 | 7.5 | -1.3 | 0 | 0 | 0 |
-1.3 | -1.3 | 8.6 | 0 | 0 | 0 |
0 | 0 | 0 | 20.7 | 0 | 0 |
0 | 0 | 0 | 0 | 20.7 | 0 |
0 | 0 | 0 | 0 | 0 | 19.5 |
Shear Modulus GV51 GPa |
Bulk Modulus KV73 GPa |
Shear Modulus GR51 GPa |
Bulk Modulus KR71 GPa |
Shear Modulus GVRH51 GPa |
Bulk Modulus KVRH72 GPa |
Elastic Anisotropy0.05 |
Poisson's Ratio0.21 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Hf3Nb2Ga3 (mp-30644) | 0.4312 | 0.000 | 3 |
Ca5MnPb3 (mp-680842) | 0.6838 | 0.180 | 3 |
Zr3Ti2Ga3 (mp-30676) | 0.3637 | 0.000 | 3 |
Er5Sn3 (mp-31385) | 0.1053 | 0.000 | 2 |
Ho5Pb3 (mp-30730) | 0.1014 | 0.000 | 2 |
Ho5Sn3 (mp-30735) | 0.1197 | 0.000 | 2 |
Dy5Pb3 (mp-569760) | 0.1117 | 0.000 | 2 |
Sc5Pb3 (mp-510209) | 0.0407 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sc_sv Sn_d |
Final Energy/Atom-6.1451 eV |
Corrected Energy-98.3208 eV
-98.3208 eV = -98.3208 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)