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-1.750 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.050 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. |
Density4.46 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTiS |
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 |
Topological ClassificationSM*
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SubclassificationES†
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Crossing TypeLine
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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] |
---|---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.001 | 110.0 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.005 | 229.2 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.010 | 64.2 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.011 | 229.2 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.024 | 119.2 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.025 | 36.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.031 | 119.2 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 0.033 | 337.6 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 0.045 | 91.7 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.052 | 105.5 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 0.054 | 105.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 0.056 | 229.2 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 0.061 | 174.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.068 | 105.5 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 0.072 | 146.2 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.085 | 119.2 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.088 | 182.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.097 | 182.7 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 0.104 | 322.1 |
BN (mp-984) | <1 1 1> | <1 0 0> | 0.117 | 274.3 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 0.120 | 232.1 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 0.127 | 256.8 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 0.130 | 174.2 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.131 | 182.7 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.140 | 229.2 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.153 | 146.2 |
GaP (mp-2490) | <1 1 1> | <1 1 1> | 0.154 | 263.7 |
ZnO (mp-2133) | <1 1 1> | <0 0 1> | 0.163 | 155.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.164 | 84.4 |
CaF2 (mp-2741) | <1 1 1> | <1 1 1> | 0.165 | 263.7 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 0.175 | 137.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 0.185 | 174.2 |
C (mp-48) | <1 1 0> | <0 0 1> | 0.189 | 265.9 |
C (mp-66) | <1 1 0> | <1 0 0> | 0.189 | 232.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.198 | 320.9 |
Ga2O3 (mp-886) | <1 1 1> | <0 0 1> | 0.199 | 256.8 |
MoS2 (mp-1434) | <1 1 1> | <0 0 1> | 0.204 | 119.2 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.207 | 182.7 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 0.211 | 256.8 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 0.225 | 274.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 0.226 | 55.0 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 0.233 | 55.0 |
MgF2 (mp-1249) | <1 0 1> | <1 1 0> | 0.233 | 182.7 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 0.234 | 232.1 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.240 | 174.2 |
ZnO (mp-2133) | <1 1 0> | <0 0 1> | 0.247 | 91.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 0.252 | 165.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 0.257 | 165.1 |
TeO2 (mp-2125) | <0 1 1> | <1 1 1> | 0.257 | 75.4 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 0.260 | 91.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
194 | 96 | 96 | 0 | 0 | 0 |
96 | 194 | 96 | 0 | 0 | 0 |
96 | 96 | 300 | 0 | 0 | 0 |
0 | 0 | 0 | 159 | 0 | 0 |
0 | 0 | 0 | 0 | 159 | 0 |
0 | 0 | 0 | 0 | 0 | 49 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.3 | -2.9 | -1.4 | 0 | 0 | 0 |
-2.9 | 7.3 | -1.4 | 0 | 0 | 0 |
-1.4 | -1.4 | 4.2 | 0 | 0 | 0 |
0 | 0 | 0 | 6.3 | 0 | 0 |
0 | 0 | 0 | 0 | 6.3 | 0 |
0 | 0 | 0 | 0 | 0 | 20.4 |
Shear Modulus GV100 GPa |
Bulk Modulus KV140 GPa |
Shear Modulus GR76 GPa |
Bulk Modulus KR136 GPa |
Shear Modulus GVRH88 GPa |
Bulk Modulus KVRH138 GPa |
Elastic Anisotropy1.60 |
Poisson's Ratio0.24 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mn2SbTe (mp-675433) | 0.2943 | 0.266 | 3 |
LiNbSe2 (mp-1025496) | 0.3363 | 0.000 | 3 |
LiTiS2 (mp-9615) | 0.3934 | 0.000 | 3 |
LiZrSe2 (mp-1001615) | 0.3811 | 0.000 | 3 |
LiRuO2 (mp-28254) | 0.3593 | 0.088 | 3 |
Li8Cr(FeO4)3 (mp-767681) | 0.6489 | 1.300 | 4 |
Li8TiMn3O12 (mp-767679) | 0.6668 | 0.088 | 4 |
Li8Mn(FeO4)3 (mp-766973) | 0.6530 | 0.073 | 4 |
Na2Li(NiO2)3 (mp-773956) | 0.6916 | 0.031 | 4 |
Li8Mn3CrO12 (mp-765119) | 0.6539 | 0.107 | 4 |
NbS (mp-647) | 0.0660 | 0.066 | 2 |
TiTe (mp-567832) | 0.0220 | 0.094 | 2 |
TiSe (mp-568789) | 0.0125 | 0.040 | 2 |
NbN (mp-999357) | 0.0179 | 0.156 | 2 |
VP (mp-1114) | 0.0377 | 0.000 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.7402 | 0.139 | 5 |
Na (mp-999501) | 0.2891 | 0.114 | 1 |
Xe (mp-979286) | 0.5218 | 0.006 | 1 |
N2 (mp-1061298) | 0.5624 | 0.000 | 1 |
Te (mp-570459) | 0.6984 | 0.044 | 1 |
Li (mp-604313) | 0.7335 | 0.262 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv S |
Final Energy/Atom-7.4340 eV |
Corrected Energy-31.0630 eV
-31.0630 eV = -29.7361 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)