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-0.348 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. |
Density13.23 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 |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypePlane
|
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] |
---|---|---|---|---|
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.002 | 170.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.017 | 292.2 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 1> | 0.022 | 310.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 0.041 | 170.4 |
Cu (mp-30) | <1 1 0> | <1 0 1> | 0.044 | 258.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.045 | 170.4 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.048 | 316.5 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.050 | 292.2 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.090 | 292.2 |
ZnO (mp-2133) | <1 1 0> | <1 0 0> | 0.093 | 91.3 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 0.094 | 170.4 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.134 | 158.1 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 0.146 | 228.2 |
BN (mp-984) | <1 0 1> | <0 0 1> | 0.152 | 219.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.160 | 292.2 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 0.165 | 243.5 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 0.166 | 146.1 |
WSe2 (mp-1821) | <1 0 0> | <1 1 1> | 0.190 | 248.1 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 0.192 | 292.2 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 0.195 | 237.2 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 0.211 | 182.6 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 0.215 | 170.4 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 0.225 | 170.4 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.236 | 136.9 |
CdWO4 (mp-19387) | <0 1 1> | <1 0 0> | 0.252 | 319.5 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 0.256 | 340.8 |
C (mp-48) | <1 1 1> | <1 0 0> | 0.261 | 136.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.263 | 97.4 |
TiO2 (mp-2657) | <1 0 0> | <1 1 1> | 0.293 | 82.7 |
LiTaO3 (mp-3666) | <1 1 0> | <1 1 1> | 0.294 | 248.1 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.330 | 292.2 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 0.334 | 48.7 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 0.338 | 48.7 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 0.346 | 194.8 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.349 | 136.9 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.358 | 136.9 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.380 | 292.2 |
TiO2 (mp-390) | <1 1 1> | <0 0 1> | 0.398 | 267.8 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.405 | 228.2 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 0.405 | 170.4 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.414 | 170.4 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.417 | 170.4 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.417 | 292.2 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.418 | 292.2 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.421 | 292.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.423 | 219.1 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.424 | 228.2 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 0.450 | 248.1 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.489 | 228.2 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 0.492 | 316.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
339 | 184 | 157 | 0 | 0 | 0 |
184 | 339 | 157 | 0 | 0 | 0 |
157 | 157 | 359 | 0 | 0 | 0 |
0 | 0 | 0 | 61 | 0 | 0 |
0 | 0 | 0 | 0 | 61 | 0 |
0 | 0 | 0 | 0 | 0 | 78 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.5 | -1.9 | -1.1 | 0 | 0 | 0 |
-1.9 | 4.5 | -1.1 | 0 | 0 | 0 |
-1.1 | -1.1 | 3.8 | 0 | 0 | 0 |
0 | 0 | 0 | 16.4 | 0 | 0 |
0 | 0 | 0 | 0 | 16.4 | 0 |
0 | 0 | 0 | 0 | 0 | 12.9 |
Shear Modulus GV76 GPa |
Bulk Modulus KV226 GPa |
Shear Modulus GR73 GPa |
Bulk Modulus KR226 GPa |
Shear Modulus GVRH75 GPa |
Bulk Modulus KVRH226 GPa |
Elastic Anisotropy0.18 |
Poisson's Ratio0.35 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NdMgNi4 (mp-11194) | 0.1883 | 0.000 | 3 |
Zr2Fe3Ge (mp-21040) | 0.0647 | 0.113 | 3 |
LaMgNi4 (mp-3289) | 0.1938 | 0.000 | 3 |
Zr2Fe3Si (mp-16336) | 0.0817 | 0.099 | 3 |
Mn2Co3Ge (mp-22702) | 0.1731 | 0.140 | 3 |
TmMg2 (mp-2214) | 0.0356 | 0.003 | 2 |
YRe2 (mp-570923) | 0.0344 | 0.000 | 2 |
MgCo2 (mp-864931) | 0.0313 | 0.026 | 2 |
Be2Fe (mp-2225) | 0.0583 | 0.000 | 2 |
ErMg2 (mp-30607) | 0.0419 | 0.006 | 2 |
Co (mp-1072089) | 0.1988 | 0.199 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sc_sv Re_pv |
Final Energy/Atom-10.7553 eV |
Corrected Energy-129.0640 eV
-129.0640 eV = -129.0640 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)