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-0.264 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. |
Density13.81 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] |
---|---|---|---|---|
CsI (mp-614603) | <1 1 1> | <0 0 1> | 0.001 | 106.9 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.002 | 187.1 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.009 | 80.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.009 | 347.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.013 | 240.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.019 | 106.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.021 | 106.9 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 0.038 | 122.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.049 | 26.7 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 0.060 | 171.1 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 0.089 | 53.4 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 0.090 | 144.9 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.103 | 106.9 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 0.105 | 293.3 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.105 | 122.2 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.118 | 106.9 |
Al2O3 (mp-1143) | <1 1 0> | <1 0 0> | 0.129 | 220.0 |
Al2O3 (mp-1143) | <1 0 0> | <1 1 0> | 0.129 | 127.0 |
Mg (mp-153) | <1 1 0> | <1 0 1> | 0.149 | 144.9 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 0.154 | 220.0 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.160 | 26.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.162 | 26.7 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.163 | 122.2 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 0.168 | 122.2 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.184 | 195.6 |
WS2 (mp-224) | <1 1 0> | <1 0 0> | 0.242 | 317.8 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.246 | 97.8 |
TiO2 (mp-390) | <1 0 1> | <1 1 1> | 0.252 | 200.3 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.255 | 195.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.260 | 195.6 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 0.299 | 220.0 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 0.309 | 253.5 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 0.315 | 53.4 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.317 | 187.1 |
BN (mp-984) | <1 1 0> | <1 1 0> | 0.323 | 169.4 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.323 | 26.7 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.327 | 195.6 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 0.351 | 80.2 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 0.354 | 220.0 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 0.368 | 171.1 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 0.392 | 171.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 0.395 | 171.1 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 0.419 | 317.8 |
SiC (mp-11714) | <1 1 1> | <1 0 1> | 0.430 | 108.7 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 0.436 | 240.5 |
WSe2 (mp-1821) | <1 0 0> | <1 1 0> | 0.463 | 296.4 |
CaF2 (mp-2741) | <1 1 0> | <1 0 0> | 0.464 | 171.1 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.472 | 122.2 |
CdWO4 (mp-19387) | <1 1 0> | <1 0 1> | 0.473 | 326.0 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.477 | 122.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
495 | 170 | 153 | 0 | 0 | 0 |
170 | 495 | 153 | 0 | 0 | 0 |
153 | 153 | 611 | 0 | 0 | 0 |
0 | 0 | 0 | 172 | 0 | 0 |
0 | 0 | 0 | 0 | 172 | 0 |
0 | 0 | 0 | 0 | 0 | 162 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.4 | -0.7 | -0.4 | 0 | 0 | 0 |
-0.7 | 2.4 | -0.4 | 0 | 0 | 0 |
-0.4 | -0.4 | 1.8 | 0 | 0 | 0 |
0 | 0 | 0 | 5.8 | 0 | 0 |
0 | 0 | 0 | 0 | 5.8 | 0 |
0 | 0 | 0 | 0 | 0 | 6.2 |
Shear Modulus GV176 GPa |
Bulk Modulus KV284 GPa |
Shear Modulus GR174 GPa |
Bulk Modulus KR282 GPa |
Shear Modulus GVRH175 GPa |
Bulk Modulus KVRH283 GPa |
Elastic Anisotropy0.06 |
Poisson's Ratio0.24 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.3970 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.2501 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3778 | 0.193 | 4 |
RbAc3 (mp-975195) | 0.0386 | 0.395 | 2 |
YbMg3 (mp-972099) | 0.0429 | 0.032 | 2 |
Tc3Pd (mp-861610) | 0.0246 | 0.000 | 2 |
Re3Pt (mp-862589) | 0.0262 | 0.000 | 2 |
Co3Pt (mp-865193) | 0.0480 | 0.219 | 2 |
K (mp-972981) | 0.2887 | 0.008 | 1 |
Y (mp-1059189) | 0.2831 | 0.003 | 1 |
Er (mp-99) | 0.2993 | 0.010 | 1 |
Ho (mp-144) | 0.2992 | 0.014 | 1 |
Tm (mp-143) | 0.3009 | 0.003 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tc_pv Pt |
Final Energy/Atom-9.5521 eV |
Corrected Energy-76.4167 eV
-76.4167 eV = -76.4167 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)