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-0.110 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. |
Density18.35 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 |
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] |
---|---|---|---|---|
MgF2 (mp-1249) | <1 0 0> | <1 1 1> | 0.004 | 145.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.017 | 25.5 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.017 | 178.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.018 | 76.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.019 | 306.1 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.030 | 76.5 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 0.041 | 123.5 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.051 | 76.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 0.054 | 214.0 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.059 | 25.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.103 | 190.2 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 0.103 | 329.4 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.121 | 190.2 |
ZnTe (mp-2176) | <1 1 1> | <1 1 0> | 0.121 | 329.4 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.125 | 164.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.126 | 118.9 |
Ga2O3 (mp-886) | <1 1 -1> | <1 0 1> | 0.133 | 244.1 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.135 | 118.9 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.141 | 164.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 0.166 | 244.1 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.169 | 164.7 |
BN (mp-984) | <1 1 1> | <1 1 0> | 0.177 | 205.9 |
Al (mp-134) | <1 0 0> | <1 0 1> | 0.179 | 244.1 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 0.185 | 214.0 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.187 | 95.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 0.198 | 76.5 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.203 | 123.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 0.204 | 139.5 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 0.214 | 127.5 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 0.221 | 244.1 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 0.228 | 288.2 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.235 | 123.5 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 0.253 | 214.0 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 0.312 | 205.9 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 0> | 0.316 | 190.2 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 0.319 | 214.0 |
Cu (mp-30) | <1 1 1> | <1 1 0> | 0.321 | 247.1 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 1> | 0.335 | 290.6 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.341 | 82.4 |
SiC (mp-7631) | <1 0 1> | <1 1 0> | 0.356 | 288.2 |
KP(HO2)2 (mp-23959) | <1 1 0> | <1 0 1> | 0.357 | 139.5 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.362 | 178.6 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.363 | 261.5 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.378 | 123.5 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 1> | 0.397 | 348.7 |
LiTaO3 (mp-3666) | <1 0 0> | <1 1 1> | 0.417 | 145.3 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.428 | 190.2 |
Ag (mp-124) | <1 0 0> | <1 1 1> | 0.447 | 290.6 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 0.448 | 166.4 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.462 | 164.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
571 | 220 | 178 | 0 | 0 | 0 |
220 | 571 | 178 | 0 | 0 | 0 |
178 | 178 | 642 | 0 | 0 | 0 |
0 | 0 | 0 | 153 | 0 | 0 |
0 | 0 | 0 | 0 | 153 | 0 |
0 | 0 | 0 | 0 | 0 | 175 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.1 | -0.7 | -0.4 | 0 | 0 | 0 |
-0.7 | 2.1 | -0.4 | 0 | 0 | 0 |
-0.4 | -0.4 | 1.8 | 0 | 0 | 0 |
0 | 0 | 0 | 6.5 | 0 | 0 |
0 | 0 | 0 | 0 | 6.5 | 0 |
0 | 0 | 0 | 0 | 0 | 5.7 |
Shear Modulus GV177 GPa |
Bulk Modulus KV326 GPa |
Shear Modulus GR173 GPa |
Bulk Modulus KR326 GPa |
Shear Modulus GVRH175 GPa |
Bulk Modulus KVRH326 GPa |
Elastic Anisotropy0.10 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.2654 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.1987 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.4051 | 0.193 | 4 |
AsAu3 (mp-984353) | 0.0022 | 0.151 | 2 |
LiMg2 (mp-973374) | 0.0064 | 0.000 | 2 |
Ni3As (mp-976930) | 0.0082 | 0.081 | 2 |
Mg2Sb (mp-1094541) | 0.0077 | 0.261 | 2 |
Co (mp-987206) | 0.0041 | 0.000 | 1 |
Co (mp-54) | 0.0046 | 0.000 | 1 |
Tl (mp-82) | 0.0079 | 0.003 | 1 |
Na (mp-10172) | 0.0042 | 0.000 | 1 |
Cs (mp-11832) | 0.0042 | 0.035 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Re_pv Ni_pv |
Final Energy/Atom-10.8879 eV |
Corrected Energy-87.1030 eV
-87.1030 eV = -87.1030 eV (uncorrected energy)
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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)