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 / Atom0.881 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.881 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. |
Density9.14 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPd + N2 |
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> | 24.0 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 144.0 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 72.0 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 116.4 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 249.5 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 120.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 8.0 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 147.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 88.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 80.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 116.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 152.0 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 83.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 168.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 183.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 56.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 276.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 72.0 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 166.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 104.0 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 28.8 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 86.4 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 133.1 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 147.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 152.0 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 255.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 83.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 249.5 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 144.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 72.0 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 282.8 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 282.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 86.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 249.5 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 209.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 192.0 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 160.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 216.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 166.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 89.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 328.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 200.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 56.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 160.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 200.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 168.0 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 183.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 147.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 104.0 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 168.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
277 | 162 | 153 | 0 | 0 | 0 |
162 | 278 | 153 | 0 | 0 | 0 |
153 | 153 | 457 | 0 | 0 | 0 |
0 | 0 | 0 | -36 | 0 | 0 |
0 | 0 | 0 | 0 | -36 | 0 |
0 | 0 | 0 | 0 | 0 | 58 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.8 | -2.9 | -1 | 0 | 0 | 0 |
-2.9 | 5.8 | -1 | 0 | 0 | 0 |
-1 | -1 | 2.8 | 0 | 0 | 0 |
0 | 0 | 0 | -27.8 | 0 | 0 |
0 | 0 | 0 | 0 | -27.8 | 0 |
0 | 0 | 0 | 0 | 0 | 17.3 |
Shear Modulus GV33 GPa |
Bulk Modulus KV216 GPa |
Shear Modulus GR-398 GPa |
Bulk Modulus KR208 GPa |
Shear Modulus GVRH-182 GPa |
Bulk Modulus KVRH212 GPa |
Elastic Anisotropy-5.38 |
Poisson's Ratio1.10 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mn2SbTe (mp-675433) | 0.2077 | 0.266 | 3 |
CdInS2 (mp-20519) | 0.1376 | 0.190 | 3 |
LiTiS2 (mp-9615) | 0.1189 | 0.000 | 3 |
LiZrSe2 (mp-1001615) | 0.0538 | 0.000 | 3 |
LiRuO2 (mp-28254) | 0.1714 | 0.088 | 3 |
Li8Cr(FeO4)3 (mp-767681) | 0.5323 | 1.300 | 4 |
Li8TiMn3O12 (mp-767679) | 0.5580 | 0.088 | 4 |
Na3Ni2SbO6 (mp-971678) | 0.5529 | 0.000 | 4 |
Li8Mn(FeO4)3 (mp-766973) | 0.5404 | 0.073 | 4 |
Li8Mn3CrO12 (mp-765119) | 0.5508 | 0.107 | 4 |
VH (mp-1017530) | 0.0102 | 0.285 | 2 |
TiH (mp-998969) | 0.0587 | 0.227 | 2 |
TcB (mp-999118) | 0.0132 | 0.263 | 2 |
FeN (mp-12120) | 0.0539 | 0.350 | 2 |
PtN (mp-13173) | 0.0294 | 1.142 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.5910 | 0.139 | 5 |
Na (mp-999501) | 0.1707 | 0.114 | 1 |
Xe (mp-979286) | 0.6102 | 0.006 | 1 |
Sb (mp-632286) | 0.6135 | 0.059 | 1 |
Bi (mp-567379) | 0.5942 | 0.059 | 1 |
Te (mp-570459) | 0.5748 | 0.044 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pd N |
Final Energy/Atom-5.6837 eV |
Corrected Energy-22.7347 eV
-22.7347 eV = -22.7347 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)