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-1.508 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. |
Density11.15 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 |
sign indicates spin ↑ ↓
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] |
---|---|---|---|---|
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 0.002 | 158.3 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.014 | 188.0 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 0.022 | 158.3 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.036 | 306.7 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 0.036 | 122.4 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 0.043 | 346.3 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 0.050 | 204.0 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.052 | 306.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.091 | 69.3 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.093 | 69.3 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.096 | 29.7 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.104 | 69.3 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.106 | 207.8 |
Fe3O4 (mp-19306) | <1 1 0> | <1 0 0> | 0.143 | 204.0 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 0.144 | 346.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.155 | 69.3 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 0> | 0.159 | 70.7 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 0.171 | 125.9 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 0.204 | 277.0 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.222 | 29.7 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 0.228 | 148.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 0.241 | 247.4 |
CaF2 (mp-2741) | <1 1 0> | <0 0 1> | 0.250 | 346.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 0.256 | 168.2 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 0.263 | 204.0 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 0.282 | 277.0 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.293 | 69.3 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 0.298 | 346.3 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.298 | 207.8 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 0.314 | 204.0 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 0.316 | 277.0 |
Si (mp-149) | <1 1 1> | <0 0 1> | 0.321 | 158.3 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 0.332 | 108.8 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.337 | 69.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 0.338 | 158.3 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 0.338 | 197.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.348 | 118.7 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.353 | 188.0 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 0.359 | 306.7 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 0.359 | 244.8 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 0.360 | 128.6 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 0.362 | 247.4 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | 0.368 | 277.0 |
C (mp-48) | <1 0 0> | <1 1 1> | 0.370 | 214.1 |
WSe2 (mp-1821) | <1 0 0> | <1 0 0> | 0.382 | 204.0 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 0.403 | 188.0 |
C (mp-48) | <1 1 0> | <0 0 1> | 0.406 | 237.5 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.406 | 141.3 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.408 | 70.7 |
TbScO3 (mp-31119) | <1 1 1> | <1 0 0> | 0.412 | 285.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
318 | 90 | 112 | 0 | 0 | 0 |
90 | 318 | 112 | 0 | 0 | 0 |
112 | 112 | 332 | 0 | 0 | 0 |
0 | 0 | 0 | 145 | 0 | 0 |
0 | 0 | 0 | 0 | 145 | 0 |
0 | 0 | 0 | 0 | 0 | 114 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.7 | -0.7 | -1 | 0 | 0 | 0 |
-0.7 | 3.7 | -1 | 0 | 0 | 0 |
-1 | -1 | 3.7 | 0 | 0 | 0 |
0 | 0 | 0 | 6.9 | 0 | 0 |
0 | 0 | 0 | 0 | 6.9 | 0 |
0 | 0 | 0 | 0 | 0 | 8.8 |
Shear Modulus GV124 GPa |
Bulk Modulus KV177 GPa |
Shear Modulus GR122 GPa |
Bulk Modulus KR177 GPa |
Shear Modulus GVRH123 GPa |
Bulk Modulus KVRH177 GPa |
Elastic Anisotropy0.10 |
Poisson's Ratio0.22 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NaMnO2 (mp-971647) | 0.0955 | 0.095 | 3 |
Nb2PC (mp-9987) | 0.0561 | 0.000 | 3 |
V2PC (mp-8044) | 0.0792 | 0.000 | 3 |
Ti2CS (mp-3732) | 0.0672 | 0.000 | 3 |
Zr2CS (mp-5025) | 0.0291 | 0.000 | 3 |
Na3Mn2SbO6 (mp-985626) | 0.5964 | 0.000 | 4 |
Na3Ni2SbO6 (mp-971678) | 0.5021 | 0.000 | 4 |
Na2Li(NiO2)3 (mp-773956) | 0.5915 | 0.033 | 4 |
Na3Co2SbO6 (mp-561940) | 0.5878 | 0.098 | 4 |
Na3Co2SbO6 (mp-19087) | 0.5411 | 0.000 | 4 |
MoC (mp-567925) | 0.4417 | 0.214 | 2 |
TlS (mp-998912) | 0.4176 | 0.058 | 2 |
ZrP (mp-11345) | 0.4427 | 0.000 | 2 |
TiS (mp-557762) | 0.4025 | 0.133 | 2 |
NbN (mp-15799) | 0.4452 | 0.203 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.5384 | 0.003 | 5 |
Na (mp-999501) | 0.5081 | 0.129 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: C S Hf_pv |
Final Energy/Atom-9.6573 eV |
Corrected Energy-78.5852 eV
-78.5852 eV = -77.2583 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)
|
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)