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 / Atom0.245 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.620 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. |
Density5.26 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSi2Mo + Si |
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] |
---|---|---|---|---|
SiC (mp-11714) | <1 1 1> | <0 0 1> | -1.185 | 164.6 |
Cu (mp-30) | <1 0 0> | <0 0 1> | -0.572 | 117.6 |
BN (mp-984) | <1 1 1> | <0 0 1> | -0.519 | 305.6 |
KP(HO2)2 (mp-23959) | <1 0 1> | <1 0 1> | -0.406 | 137.9 |
Ni (mp-23) | <1 0 0> | <0 0 1> | -0.317 | 188.1 |
SiC (mp-11714) | <0 0 1> | <1 0 1> | -0.304 | 172.4 |
SiC (mp-7631) | <0 0 1> | <1 0 1> | -0.297 | 172.4 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | -0.266 | 141.1 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 1> | -0.234 | 275.8 |
C (mp-66) | <1 0 0> | <0 0 1> | -0.206 | 117.6 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | -0.158 | 305.6 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 1> | -0.146 | 310.3 |
SiC (mp-7631) | <1 1 1> | <1 0 1> | -0.101 | 241.3 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 1> | -0.093 | 241.3 |
YAlO3 (mp-3792) | <1 1 1> | <0 0 1> | -0.086 | 188.1 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | -0.065 | 117.6 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | -0.047 | 248.0 |
Au (mp-81) | <1 1 0> | <1 0 1> | -0.047 | 172.4 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | -0.043 | 172.4 |
TiO2 (mp-2657) | <0 0 1> | <1 0 1> | -0.032 | 172.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | -0.028 | 241.3 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | -0.026 | 277.4 |
Ag (mp-124) | <1 1 0> | <1 0 1> | -0.020 | 172.4 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | -0.017 | 277.4 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | -0.015 | 262.1 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 1> | -0.015 | 137.9 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 1> | -0.008 | 137.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | -0.007 | 277.4 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | -0.000 | 258.6 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.000 | 23.5 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.001 | 94.0 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 0.005 | 94.0 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.005 | 305.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.007 | 164.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.009 | 50.4 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.011 | 305.6 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.012 | 198.4 |
C (mp-48) | <1 0 1> | <0 0 1> | 0.013 | 258.6 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 0.013 | 94.0 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.014 | 305.6 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 0.014 | 327.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.015 | 70.5 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 0.016 | 277.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.018 | 23.5 |
ZnO (mp-2133) | <1 1 1> | <1 0 1> | 0.020 | 344.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.024 | 282.1 |
LiAlO2 (mp-3427) | <1 1 0> | <1 0 0> | 0.025 | 327.8 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 1> | 0.027 | 275.8 |
TiO2 (mp-390) | <1 1 0> | <1 1 0> | 0.027 | 262.1 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 0> | 0.030 | 126.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
115 | 230 | 76 | 0 | 0 | 0 |
230 | 115 | 76 | 0 | 0 | 0 |
76 | 76 | 194 | 0 | 0 | 0 |
0 | 0 | 0 | -31 | 0 | 0 |
0 | 0 | 0 | 0 | -31 | 0 |
0 | 0 | 0 | 0 | 0 | -58 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-2.6 | 6.1 | -1.4 | 0 | 0 | 0 |
6.1 | -2.6 | -1.4 | 0 | 0 | 0 |
-1.4 | -1.4 | 6.2 | 0 | 0 | 0 |
0 | 0 | 0 | -32.6 | 0 | 0 |
0 | 0 | 0 | 0 | -32.6 | 0 |
0 | 0 | 0 | 0 | 0 | -17.4 |
Shear Modulus GV-21 GPa |
Bulk Modulus KV132 GPa |
Shear Modulus GR-58 GPa |
Bulk Modulus KR129 GPa |
Shear Modulus GVRH-40 GPa |
Bulk Modulus KVRH130 GPa |
Elastic Anisotropy-3.18 |
Poisson's Ratio0.67 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CrFeCoNi (mp-1012640) | 0.6964 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.7213 | 0.193 | 4 |
Si3W (mp-972748) | 0.1502 | 0.660 | 2 |
U3Nb (mp-972551) | 0.1546 | 0.342 | 2 |
PaBi3 (mp-973876) | 0.1889 | 0.014 | 2 |
Pa3Mo (mp-1006127) | 0.1864 | 0.212 | 2 |
PuSb3 (mp-863035) | 0.1052 | 0.475 | 2 |
Cr (mp-89) | 0.4627 | 0.420 | 1 |
Tl (mp-972351) | 0.4942 | 0.000 | 1 |
N2 (mp-672234) | 0.4648 | 0.000 | 1 |
W (mp-1065340) | 0.4302 | 0.491 | 1 |
Cs (mp-1012110) | 0.4763 | 0.046 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Si Mo_pv |
Final Energy/Atom-6.5341 eV |
Corrected Energy-52.2725 eV
-52.2725 eV = -52.2725 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)