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-0.234 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. |
Density20.81 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] |
---|---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 0.000 | 189.7 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.052 | 108.4 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 0.056 | 223.4 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.063 | 108.4 |
C (mp-48) | <1 0 1> | <1 1 0> | 0.066 | 258.0 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.079 | 124.1 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 0.088 | 54.2 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 0.091 | 257.3 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 0.095 | 147.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.127 | 27.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.131 | 198.6 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | 0.143 | 173.8 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 0.149 | 254.1 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 0.163 | 273.1 |
WSe2 (mp-1821) | <1 0 0> | <1 1 0> | 0.187 | 301.0 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 0.188 | 257.3 |
TiO2 (mp-2657) | <0 0 1> | <1 0 1> | 0.190 | 257.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.200 | 108.4 |
LiAlO2 (mp-3427) | <1 1 0> | <0 0 1> | 0.226 | 325.3 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 1> | 0.257 | 183.8 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 0.280 | 152.5 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 0.302 | 173.8 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.302 | 189.7 |
CsI (mp-614603) | <1 1 1> | <0 0 1> | 0.312 | 108.4 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.325 | 325.3 |
Fe2O3 (mp-24972) | <0 0 1> | <1 0 0> | 0.346 | 248.2 |
SiC (mp-7631) | <1 0 1> | <1 0 1> | 0.347 | 330.8 |
LiAlO2 (mp-3427) | <1 1 1> | <1 1 0> | 0.372 | 215.0 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 0.396 | 173.8 |
Au (mp-81) | <1 0 0> | <1 0 1> | 0.408 | 257.3 |
MoSe2 (mp-1634) | <1 0 1> | <1 1 0> | 0.437 | 258.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.474 | 108.4 |
CaF2 (mp-2741) | <1 1 0> | <1 0 0> | 0.476 | 173.8 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.478 | 81.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.480 | 352.4 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 0.494 | 173.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.510 | 244.0 |
TiO2 (mp-2657) | <1 0 1> | <1 0 1> | 0.523 | 257.3 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 0.524 | 189.7 |
CdWO4 (mp-19387) | <1 1 1> | <1 1 0> | 0.544 | 258.0 |
MgF2 (mp-1249) | <1 0 0> | <1 0 1> | 0.555 | 257.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.558 | 108.4 |
Mg (mp-153) | <1 1 0> | <1 0 1> | 0.569 | 147.0 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 0.582 | 124.1 |
CdWO4 (mp-19387) | <1 1 0> | <1 0 1> | 0.584 | 330.8 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 0.600 | 173.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 0.621 | 173.8 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 0.647 | 54.2 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.740 | 124.1 |
WS2 (mp-224) | <1 0 1> | <0 0 1> | 0.741 | 325.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
566 | 188 | 179 | 0 | 0 | 0 |
188 | 566 | 179 | 0 | 0 | 0 |
179 | 179 | 703 | 0 | 0 | 0 |
0 | 0 | 0 | 198 | 0 | 0 |
0 | 0 | 0 | 0 | 198 | 0 |
0 | 0 | 0 | 0 | 0 | 189 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.1 | -0.6 | -0.4 | 0 | 0 | 0 |
-0.6 | 2.1 | -0.4 | 0 | 0 | 0 |
-0.4 | -0.4 | 1.6 | 0 | 0 | 0 |
0 | 0 | 0 | 5 | 0 | 0 |
0 | 0 | 0 | 0 | 5 | 0 |
0 | 0 | 0 | 0 | 0 | 5.3 |
Shear Modulus GV203 GPa |
Bulk Modulus KV325 GPa |
Shear Modulus GR201 GPa |
Bulk Modulus KR323 GPa |
Shear Modulus GVRH202 GPa |
Bulk Modulus KVRH324 GPa |
Elastic Anisotropy0.06 |
Poisson's Ratio0.24 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.3771 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.2265 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3661 | 0.193 | 4 |
RbAc3 (mp-975195) | 0.0420 | 0.395 | 2 |
Ni3Sn (mp-20112) | 0.0389 | 0.000 | 2 |
Tc3Pd (mp-861610) | 0.0506 | 0.000 | 2 |
Re3Pd (mp-862586) | 0.0347 | 0.000 | 2 |
Tc3Pt (mp-867281) | 0.0262 | 0.000 | 2 |
K (mp-972981) | 0.2701 | 0.008 | 1 |
Y (mp-1059189) | 0.2608 | 0.003 | 1 |
Er (mp-99) | 0.2783 | 0.010 | 1 |
Ho (mp-144) | 0.2783 | 0.014 | 1 |
Tm (mp-143) | 0.2796 | 0.003 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Re_pv Pt |
Final Energy/Atom-11.0856 eV |
Corrected Energy-88.6849 eV
-88.6849 eV = -88.6849 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)