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-1.418 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. |
Density4.63 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 |
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] |
---|---|---|---|---|
MgAl2O4 (mp-3536) | <1 1 1> | <0 0 1> | 0.000 | 115.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.001 | 115.6 |
CsI (mp-614603) | <1 1 1> | <0 0 1> | 0.005 | 106.7 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.006 | 62.3 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 1> | 0.006 | 185.9 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 0.013 | 169.0 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.022 | 115.6 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.022 | 115.6 |
BN (mp-984) | <1 0 1> | <0 0 1> | 0.025 | 222.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.044 | 8.9 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 0.048 | 222.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.053 | 252.7 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.054 | 275.7 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.063 | 8.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.064 | 8.9 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 0.071 | 53.4 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.071 | 252.7 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.080 | 106.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 0.080 | 284.6 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.090 | 106.7 |
WS2 (mp-224) | <1 0 0> | <1 0 0> | 0.101 | 180.5 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 0.103 | 311.3 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 1> | 0.105 | 185.9 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 1> | 0.115 | 223.1 |
C (mp-48) | <1 1 0> | <1 0 1> | 0.116 | 297.4 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 0.118 | 311.3 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.122 | 222.4 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 0.122 | 284.6 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 0.131 | 338.0 |
MoS2 (mp-1434) | <1 0 1> | <0 0 1> | 0.131 | 204.6 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.138 | 62.3 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.141 | 8.9 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 0.157 | 80.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 0.162 | 169.0 |
SrTiO3 (mp-4651) | <0 0 1> | <1 1 0> | 0.162 | 62.5 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.163 | 160.1 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 0.166 | 260.2 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.166 | 275.7 |
ZrO2 (mp-2858) | <0 0 1> | <1 1 0> | 0.179 | 250.1 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 0.198 | 275.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.199 | 62.3 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.201 | 252.7 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 0.202 | 133.4 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 0.207 | 53.4 |
LiAlO2 (mp-3427) | <1 1 0> | <0 0 1> | 0.221 | 142.3 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 0.228 | 186.8 |
NaCl (mp-22862) | <1 1 0> | <1 0 0> | 0.228 | 180.5 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 0.233 | 169.0 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.237 | 252.7 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 0.247 | 142.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
334 | 93 | 102 | 0 | 0 | 0 |
93 | 334 | 102 | 0 | 0 | 0 |
102 | 102 | 356 | 0 | 0 | 0 |
0 | 0 | 0 | 158 | 0 | 0 |
0 | 0 | 0 | 0 | 158 | 0 |
0 | 0 | 0 | 0 | 0 | 120 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.4 | -0.7 | -0.8 | 0 | 0 | 0 |
-0.7 | 3.4 | -0.8 | 0 | 0 | 0 |
-0.8 | -0.8 | 3.3 | 0 | 0 | 0 |
0 | 0 | 0 | 6.3 | 0 | 0 |
0 | 0 | 0 | 0 | 6.3 | 0 |
0 | 0 | 0 | 0 | 0 | 8.3 |
Shear Modulus GV136 GPa |
Bulk Modulus KV180 GPa |
Shear Modulus GR133 GPa |
Bulk Modulus KR180 GPa |
Shear Modulus GVRH134 GPa |
Bulk Modulus KVRH180 GPa |
Elastic Anisotropy0.09 |
Poisson's Ratio0.20 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NaMnO2 (mp-971647) | 0.0431 | 0.108 | 3 |
Nb2PC (mp-9987) | 0.0202 | 0.000 | 3 |
V2PC (mp-8044) | 0.0530 | 0.000 | 3 |
Ti2SbP (mp-5244) | 0.0420 | 0.000 | 3 |
Hf2CS (mp-13137) | 0.0672 | 0.000 | 3 |
Na3Mn2SbO6 (mp-985626) | 0.5772 | 0.000 | 4 |
Na3Ni2SbO6 (mp-971678) | 0.4830 | 0.000 | 4 |
Na2Li(NiO2)3 (mp-773956) | 0.5680 | 0.031 | 4 |
Na3Co2SbO6 (mp-561940) | 0.5719 | 0.015 | 4 |
Na3Co2SbO6 (mp-19087) | 0.5211 | 0.000 | 4 |
MoC (mp-567925) | 0.4468 | 0.214 | 2 |
TlS (mp-998912) | 0.4251 | 0.062 | 2 |
ZrP (mp-11345) | 0.4495 | 0.000 | 2 |
TiS (mp-557762) | 0.3990 | 0.139 | 2 |
NbN (mp-15799) | 0.4353 | 0.206 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.5184 | 0.005 | 5 |
Na (mp-999501) | 0.4935 | 0.124 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv C S |
Final Energy/Atom-8.5409 eV |
Corrected Energy-69.6544 eV
-69.6544 eV = -68.3275 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)
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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)