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-0.079 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. |
Density11.35 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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.000 | 346.5 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.000 | 80.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.000 | 239.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.002 | 106.6 |
CsI (mp-614603) | <1 1 1> | <0 0 1> | 0.015 | 106.6 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.017 | 186.6 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 0.031 | 121.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.048 | 106.6 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 0.053 | 292.5 |
Al2O3 (mp-1143) | <1 0 0> | <1 1 0> | 0.059 | 126.7 |
Al2O3 (mp-1143) | <1 1 0> | <1 0 0> | 0.059 | 219.4 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.079 | 121.9 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.079 | 26.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.080 | 26.7 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 0.081 | 121.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.089 | 26.7 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 0.097 | 170.6 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.098 | 121.9 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.109 | 195.0 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 0.127 | 219.4 |
WS2 (mp-224) | <1 1 0> | <1 0 0> | 0.127 | 316.9 |
Mg (mp-153) | <1 1 0> | <1 0 1> | 0.132 | 144.5 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 0.134 | 53.3 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.140 | 97.5 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 0.144 | 144.5 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.150 | 195.0 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.152 | 106.6 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.169 | 106.6 |
TiO2 (mp-390) | <1 0 1> | <1 1 1> | 0.172 | 199.7 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 0.184 | 252.8 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.187 | 186.6 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.192 | 26.7 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.196 | 195.0 |
BN (mp-984) | <1 1 0> | <1 1 0> | 0.207 | 168.9 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 0.213 | 80.0 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 0.219 | 219.4 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 0.267 | 53.3 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 0.267 | 316.9 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.300 | 121.9 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 0.320 | 186.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.342 | 195.0 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 0.352 | 53.3 |
Si (mp-149) | <1 1 0> | <1 0 0> | 0.360 | 170.6 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 0.368 | 170.6 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 0.368 | 239.9 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 0.383 | 211.1 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 0.386 | 219.4 |
GaTe (mp-542812) | <1 0 0> | <0 0 1> | 0.387 | 319.9 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 0.392 | 170.6 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 0.397 | 186.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
416 | 160 | 145 | 0 | 0 | 0 |
160 | 416 | 145 | 0 | 0 | 0 |
145 | 145 | 556 | 0 | 0 | 0 |
0 | 0 | 0 | 149 | 0 | 0 |
0 | 0 | 0 | 0 | 149 | 0 |
0 | 0 | 0 | 0 | 0 | 128 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3 | -1 | -0.5 | 0 | 0 | 0 |
-1 | 3 | -0.5 | 0 | 0 | 0 |
-0.5 | -0.5 | 2.1 | 0 | 0 | 0 |
0 | 0 | 0 | 6.7 | 0 | 0 |
0 | 0 | 0 | 0 | 6.7 | 0 |
0 | 0 | 0 | 0 | 0 | 7.8 |
Shear Modulus GV148 GPa |
Bulk Modulus KV254 GPa |
Shear Modulus GR145 GPa |
Bulk Modulus KR251 GPa |
Shear Modulus GVRH146 GPa |
Bulk Modulus KVRH253 GPa |
Elastic Anisotropy0.11 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.4157 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.2726 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3896 | 0.193 | 4 |
YbMg3 (mp-972099) | 0.0497 | 0.032 | 2 |
Zn3Hg (mp-972095) | 0.0422 | 0.102 | 2 |
Re3Pt (mp-862589) | 0.0506 | 0.000 | 2 |
Co3Pt (mp-865193) | 0.0250 | 0.219 | 2 |
Tc3Pt (mp-867281) | 0.0246 | 0.000 | 2 |
K (mp-972981) | 0.3082 | 0.008 | 1 |
Tl (mp-972351) | 0.3102 | 0.000 | 1 |
Y (mp-1059189) | 0.3049 | 0.003 | 1 |
Er (mp-99) | 0.3196 | 0.010 | 1 |
Ho (mp-144) | 0.3196 | 0.014 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tc_pv Pd |
Final Energy/Atom-9.1436 eV |
Corrected Energy-73.1491 eV
-73.1491 eV = -73.1491 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)