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 / Atom0.407 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.407 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. |
Density8.43 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH2 + Mo |
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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SubclassificationESFD†
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Crossing TypePoint
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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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 96.6 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 218.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 230.3 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 1> | 244.0 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 1> | 244.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 96.6 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 78.2 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 120.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 133.7 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 201.5 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 234.7 |
CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 81.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 52.0 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 130.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 184.7 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 230.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 200.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 225.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 66.9 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 130.4 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 195.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 222.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 22.3 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 225.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 118.9 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 184.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 165.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 237.7 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 286.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 200.6 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 66.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 184.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 210.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 184.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 218.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 130.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 304.6 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 225.8 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 66.9 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 130.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 184.7 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 230.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 118.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 118.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 29.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 141.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 170.9 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 156.0 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 339.0 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 304.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
314 | 212 | 105 | 0 | 0 | 0 |
212 | 314 | 105 | 0 | 0 | 0 |
105 | 105 | 501 | 0 | 0 | 0 |
0 | 0 | 0 | -71 | 0 | 0 |
0 | 0 | 0 | 0 | -71 | 0 |
0 | 0 | 0 | 0 | 0 | 51 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.9 | -3.8 | -0.4 | 0 | 0 | 0 |
-3.8 | 5.9 | -0.4 | 0 | 0 | 0 |
-0.4 | -0.4 | 2.2 | 0 | 0 | 0 |
0 | 0 | 0 | -14.1 | 0 | 0 |
0 | 0 | 0 | 0 | -14.1 | 0 |
0 | 0 | 0 | 0 | 0 | 19.5 |
Shear Modulus GV29 GPa |
Bulk Modulus KV219 GPa |
Shear Modulus GR309 GPa |
Bulk Modulus KR218 GPa |
Shear Modulus GVRH169 GPa |
Bulk Modulus KVRH219 GPa |
Elastic Anisotropy-4.52 |
Poisson's Ratio0.19 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CaEu2O3 (mp-756336) | 0.1544 | 0.098 | 3 |
CdInS2 (mp-20519) | 0.0360 | 0.190 | 3 |
LiZrSe2 (mp-1001615) | 0.0991 | 0.000 | 3 |
LiTiTe2 (mp-10189) | 0.1234 | 0.014 | 3 |
LiSnS2 (mp-27683) | 0.1030 | 0.098 | 3 |
Li8Cr(FeO4)3 (mp-767681) | 0.5021 | 1.300 | 4 |
Li8TiMn3O12 (mp-767679) | 0.5268 | 0.088 | 4 |
Na3Ni2SbO6 (mp-971678) | 0.5454 | 0.000 | 4 |
Li8Mn(FeO4)3 (mp-766973) | 0.5132 | 0.073 | 4 |
Li8Mn3CrO12 (mp-765119) | 0.5204 | 0.107 | 4 |
YN (mp-1017533) | 0.0134 | 0.355 | 2 |
VP (mp-569402) | 0.0160 | 0.391 | 2 |
TiAs (mp-568908) | 0.0135 | 0.234 | 2 |
CdN (mp-1008483) | 0.0067 | 0.941 | 2 |
AgN (mp-999197) | 0.0072 | 1.418 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.5836 | 0.139 | 5 |
Na (mp-999501) | 0.3082 | 0.114 | 1 |
Xe (mp-979286) | 0.6348 | 0.006 | 1 |
Sb (mp-632286) | 0.6211 | 0.059 | 1 |
Bi (mp-567379) | 0.5462 | 0.059 | 1 |
Te (mp-570459) | 0.5645 | 0.044 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mo_pv H |
Final Energy/Atom-6.6357 eV |
Corrected Energy-26.5429 eV
-26.5429 eV = -26.5429 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)