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-0.396 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. |
Density17.50 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 TypeLine
|
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] |
---|---|---|---|---|
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.002 | 290.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.020 | 290.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.022 | 290.1 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 0.044 | 169.2 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 0.047 | 145.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.055 | 169.2 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 1> | 0.074 | 310.1 |
Cu (mp-30) | <1 1 0> | <1 0 1> | 0.091 | 258.4 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 0.108 | 228.4 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.108 | 290.1 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 0.124 | 237.4 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 0.139 | 48.3 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.139 | 290.1 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.162 | 169.2 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.164 | 169.2 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.169 | 137.1 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.171 | 158.3 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 0.180 | 290.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.199 | 228.4 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.216 | 228.4 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.223 | 137.1 |
ZnO (mp-2133) | <1 1 0> | <1 0 0> | 0.230 | 91.4 |
WSe2 (mp-1821) | <1 0 0> | <1 1 1> | 0.250 | 248.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 0.251 | 145.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 0.252 | 169.2 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.269 | 314.3 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.280 | 228.4 |
CdWO4 (mp-19387) | <0 1 1> | <1 0 0> | 0.286 | 319.8 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 0.298 | 241.7 |
BN (mp-984) | <1 1 1> | <1 0 0> | 0.307 | 137.1 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 0.321 | 182.7 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.332 | 169.2 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.357 | 182.7 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.368 | 290.1 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 0.376 | 169.2 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 0.384 | 193.4 |
C (mp-48) | <1 1 1> | <1 0 0> | 0.388 | 137.1 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.393 | 137.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.416 | 137.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 0.473 | 362.6 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 0.478 | 319.8 |
BN (mp-984) | <1 0 1> | <0 0 1> | 0.485 | 217.6 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.507 | 228.4 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.517 | 72.5 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.520 | 314.3 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 0.523 | 217.6 |
SiC (mp-8062) | <1 1 0> | <1 0 0> | 0.548 | 319.8 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 0.564 | 48.3 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 0.606 | 217.6 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.608 | 228.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
359 | 232 | 194 | 0 | 0 | 0 |
232 | 359 | 194 | 0 | 0 | 0 |
194 | 194 | 402 | 0 | 0 | 0 |
0 | 0 | 0 | 74 | 0 | 0 |
0 | 0 | 0 | 0 | 74 | 0 |
0 | 0 | 0 | 0 | 0 | 64 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.2 | -2.7 | -1.2 | 0 | 0 | 0 |
-2.7 | 5.2 | -1.2 | 0 | 0 | 0 |
-1.2 | -1.2 | 3.6 | 0 | 0 | 0 |
0 | 0 | 0 | 13.5 | 0 | 0 |
0 | 0 | 0 | 0 | 13.5 | 0 |
0 | 0 | 0 | 0 | 0 | 15.7 |
Shear Modulus GV76 GPa |
Bulk Modulus KV262 GPa |
Shear Modulus GR73 GPa |
Bulk Modulus KR262 GPa |
Shear Modulus GVRH75 GPa |
Bulk Modulus KVRH262 GPa |
Elastic Anisotropy0.16 |
Poisson's Ratio0.37 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZrZnNi4 (mp-11533) | 0.1882 | 0.000 | 3 |
NdMgNi4 (mp-11194) | 0.1841 | 0.000 | 3 |
Zr2Fe3Ge (mp-21040) | 0.0961 | 0.113 | 3 |
Zr2Fe3Si (mp-16336) | 0.1240 | 0.099 | 3 |
CeCdNi4 (mp-12006) | 0.1882 | 0.000 | 3 |
TaMn2 (mp-12678) | 0.0343 | 0.000 | 2 |
ScMn2 (mp-2039) | 0.0383 | 0.000 | 2 |
ZrRe2 (mp-12109) | 0.0179 | 0.000 | 2 |
Mn2Nb (mp-12659) | 0.0218 | 0.000 | 2 |
TiMn2 (mp-1949) | 0.0391 | 0.000 | 2 |
Co (mp-1072089) | 0.1888 | 0.199 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hf_pv Re_pv |
Final Energy/Atom-12.0118 eV |
Corrected Energy-144.1420 eV
Uncorrected energy = -144.1420 eV
Corrected energy = -144.1420 eV
|
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)