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-0.090 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.410 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. |
Density7.24 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNb6C5 + C |
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 |
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 | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 26.0 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 213.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 77.9 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 129.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 8.7 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 78.5 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 122.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 138.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 147.1 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 30.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 88.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 164.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 255.3 |
GaAs (mp-2534) | <1 1 0> | <1 1 1> | 95.2 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 60.6 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 152.7 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 173.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 216.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 8.7 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 117.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 95.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 86.5 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 123.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 268.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 138.4 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 176.7 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 193.9 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 302.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 207.6 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 173.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 216.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 155.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 88.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 213.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 314.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 222.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 311.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 213.7 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 152.7 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 216.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 268.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 158.6 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 88.1 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 60.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 152.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 88.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 112.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 60.6 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 305.3 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 264.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
428 | 118 | 155 | 0 | 0 | 0 |
118 | 428 | 155 | 0 | 0 | 0 |
155 | 155 | 547 | 0 | 0 | 0 |
0 | 0 | 0 | 108 | 0 | 0 |
0 | 0 | 0 | 0 | 108 | 0 |
0 | 0 | 0 | 0 | 0 | 155 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.7 | -0.5 | -0.6 | 0 | 0 | 0 |
-0.5 | 2.7 | -0.6 | 0 | 0 | 0 |
-0.6 | -0.6 | 2.2 | 0 | 0 | 0 |
0 | 0 | 0 | 9.2 | 0 | 0 |
0 | 0 | 0 | 0 | 9.2 | 0 |
0 | 0 | 0 | 0 | 0 | 6.4 |
Shear Modulus GV139 GPa |
Bulk Modulus KV251 GPa |
Shear Modulus GR134 GPa |
Bulk Modulus KR246 GPa |
Shear Modulus GVRH137 GPa |
Bulk Modulus KVRH248 GPa |
Elastic Anisotropy0.23 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CdInS2 (mp-20519) | 0.0486 | 0.190 | 3 |
LiTiS2 (mp-9615) | 0.1464 | 0.000 | 3 |
LiZrSe2 (mp-1001615) | 0.0612 | 0.000 | 3 |
LiTiTe2 (mp-10189) | 0.1558 | 0.014 | 3 |
LiSnS2 (mp-27683) | 0.1413 | 0.098 | 3 |
Li8Cr(FeO4)3 (mp-767681) | 0.5067 | 1.300 | 4 |
Li8TiMn3O12 (mp-767679) | 0.5319 | 0.088 | 4 |
Na3Ni2SbO6 (mp-971678) | 0.5439 | 0.000 | 4 |
Li8Mn(FeO4)3 (mp-766973) | 0.5169 | 0.073 | 4 |
Li8Mn3CrO12 (mp-765119) | 0.5252 | 0.107 | 4 |
PbS (mp-1018019) | 0.0245 | 0.062 | 2 |
BN (mp-601223) | 0.0139 | 2.562 | 2 |
ZrN (mp-1017546) | 0.0164 | 0.343 | 2 |
TiAs (mp-568908) | 0.0272 | 0.234 | 2 |
RuN (mp-1063836) | 0.0034 | 0.485 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.5822 | 0.005 | 5 |
Na (mp-999501) | 0.2681 | 0.116 | 1 |
Xe (mp-979286) | 0.6255 | 0.006 | 1 |
Sb (mp-632286) | 0.6151 | 0.059 | 1 |
Bi (mp-567379) | 0.5559 | 0.062 | 1 |
Te (mp-570459) | 0.5639 | 0.044 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv C |
Final Energy/Atom-9.7540 eV |
Corrected Energy-39.0161 eV
-39.0161 eV = -39.0161 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)