Final Magnetic Moment0.067 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-0.314 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. |
Density8.94 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] |
---|---|---|---|---|
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 0.008 | 168.8 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.016 | 289.3 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 0.032 | 331.3 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 0.050 | 142.0 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.061 | 168.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.062 | 168.8 |
ZnO (mp-2133) | <1 1 0> | <1 0 1> | 0.076 | 212.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.079 | 168.8 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 0.082 | 265.6 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 0.089 | 236.6 |
Fe2O3 (mp-24972) | <1 1 0> | <1 1 0> | 0.092 | 245.9 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 0.102 | 265.6 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 0.102 | 142.0 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 0.106 | 284.0 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 0.110 | 82.0 |
Al (mp-134) | <1 0 0> | <1 1 0> | 0.129 | 82.0 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 0.142 | 289.3 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.152 | 168.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 0.182 | 82.0 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 0> | 0.188 | 94.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 0.199 | 144.7 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 1> | 0.216 | 212.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 0.251 | 168.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 0.257 | 361.7 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | 0.259 | 284.0 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.265 | 313.5 |
Au (mp-81) | <1 1 1> | <1 0 1> | 0.272 | 212.5 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.279 | 189.3 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 0> | 0.282 | 163.9 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 0.285 | 192.9 |
C (mp-66) | <1 1 1> | <1 0 0> | 0.289 | 284.0 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 0.304 | 361.7 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.308 | 72.3 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 0.316 | 313.5 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 0.320 | 82.0 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 1> | 0.327 | 212.5 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 1> | 0.329 | 212.5 |
TiO2 (mp-2657) | <0 0 1> | <1 1 1> | 0.336 | 85.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.336 | 72.3 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.340 | 284.0 |
TiO2 (mp-2657) | <1 0 1> | <1 1 1> | 0.344 | 256.3 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 0.351 | 168.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 0.359 | 217.0 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 0.362 | 212.5 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 0.367 | 284.0 |
CdWO4 (mp-19387) | <0 1 1> | <1 0 1> | 0.383 | 159.3 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.389 | 236.6 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 0.395 | 163.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 0.401 | 361.7 |
TiO2 (mp-390) | <1 0 1> | <1 0 0> | 0.406 | 284.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
231 | 157 | 124 | 0 | 0 | 0 |
157 | 231 | 124 | 0 | 0 | 0 |
124 | 124 | 231 | 0 | 0 | 0 |
0 | 0 | 0 | 42 | 0 | 0 |
0 | 0 | 0 | 0 | 42 | 0 |
0 | 0 | 0 | 0 | 0 | 37 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.7 | -4.8 | -2.1 | 0 | 0 | 0 |
-4.8 | 8.7 | -2.1 | 0 | 0 | 0 |
-2.1 | -2.1 | 6.6 | 0 | 0 | 0 |
0 | 0 | 0 | 23.6 | 0 | 0 |
0 | 0 | 0 | 0 | 23.6 | 0 |
0 | 0 | 0 | 0 | 0 | 26.9 |
Shear Modulus GV44 GPa |
Bulk Modulus KV167 GPa |
Shear Modulus GR42 GPa |
Bulk Modulus KR167 GPa |
Shear Modulus GVRH43 GPa |
Bulk Modulus KVRH167 GPa |
Elastic Anisotropy0.15 |
Poisson's Ratio0.38 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NdMgNi4 (mp-11194) | 0.2954 | 0.000 | 3 |
YbNi4Au (mp-1024977) | 0.3002 | 0.040 | 3 |
Zr2Fe3Ge (mp-21040) | 0.2617 | 0.113 | 3 |
Zr2Fe3Si (mp-16336) | 0.2914 | 0.099 | 3 |
Ta2V3Si (mp-1095672) | 0.1753 | 0.000 | 3 |
ErRu2 (mp-569220) | 0.0418 | 0.000 | 2 |
LuRu2 (mp-568630) | 0.0883 | 0.000 | 2 |
SmOs2 (mp-570007) | 0.0821 | 0.000 | 2 |
GdOs2 (mp-510184) | 0.0923 | 0.000 | 2 |
ScRu2 (mp-567750) | 0.1012 | 0.000 | 2 |
Co (mp-1072089) | 0.3002 | 0.199 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv Ru_pv |
Final Energy/Atom-8.6518 eV |
Corrected Energy-103.8220 eV
-103.8220 eV = -103.8220 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)