Final Magnetic Moment0.001 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-0.608 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. |
Density11.93 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 MauguinP6m2 [187] |
HallP 6 2 |
Point Group6m2 |
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] |
---|---|---|---|---|
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.001 | 86.2 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.001 | 86.2 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 0.001 | 126.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.004 | 205.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.005 | 165.8 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.006 | 26.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.007 | 26.5 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.011 | 126.0 |
MoS2 (mp-1434) | <1 1 0> | <1 0 0> | 0.018 | 117.4 |
MoS2 (mp-1434) | <1 0 0> | <1 1 0> | 0.018 | 203.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.022 | 86.2 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.022 | 19.9 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 0.023 | 132.6 |
CaCO3 (mp-3953) | <1 0 0> | <1 0 1> | 0.024 | 175.3 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 0.024 | 162.6 |
Mg (mp-153) | <1 0 1> | <1 1 1> | 0.027 | 171.1 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.027 | 101.7 |
PbS (mp-21276) | <1 1 0> | <1 0 1> | 0.035 | 202.2 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 0.041 | 139.2 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.042 | 26.5 |
MoS2 (mp-1434) | <1 1 1> | <1 0 0> | 0.043 | 117.4 |
InP (mp-20351) | <1 1 0> | <1 0 1> | 0.045 | 202.2 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 0.045 | 126.0 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 0.048 | 205.6 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 0.048 | 142.3 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 0.049 | 171.1 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 0.053 | 79.6 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.054 | 165.8 |
Si (mp-149) | <1 1 1> | <0 0 1> | 0.054 | 205.6 |
CsI (mp-614603) | <1 1 1> | <0 0 1> | 0.059 | 106.1 |
TbScO3 (mp-31119) | <1 1 1> | <1 1 0> | 0.059 | 142.3 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 0.064 | 293.4 |
TeO2 (mp-2125) | <1 0 0> | <1 1 1> | 0.068 | 213.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.076 | 46.4 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.078 | 140.9 |
Fe2O3 (mp-24972) | <1 0 0> | <0 0 1> | 0.078 | 212.2 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 0.081 | 94.4 |
MoSe2 (mp-1634) | <1 0 1> | <1 1 0> | 0.091 | 264.3 |
GdScO3 (mp-5690) | <1 1 1> | <1 1 0> | 0.093 | 142.3 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.100 | 86.2 |
WS2 (mp-224) | <1 0 1> | <1 1 0> | 0.101 | 183.0 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 0.122 | 205.6 |
KCl (mp-23193) | <1 1 0> | <1 1 1> | 0.127 | 171.1 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 0.128 | 232.1 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 0.128 | 53.0 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 0.128 | 132.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.133 | 86.2 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 0.134 | 140.9 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 0.134 | 92.8 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 1> | 0.137 | 53.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
269 | 113 | 42 | 0 | 0 | 0 |
113 | 269 | 42 | 0 | 0 | 0 |
42 | 42 | 160 | 0 | 0 | 0 |
0 | 0 | 0 | 26 | 0 | 0 |
0 | 0 | 0 | 0 | 26 | 0 |
0 | 0 | 0 | 0 | 0 | 78 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.6 | -1.8 | -0.7 | 0 | 0 | 0 |
-1.8 | 4.6 | -0.7 | 0 | 0 | 0 |
-0.7 | -0.7 | 6.6 | 0 | 0 | 0 |
0 | 0 | 0 | 38.5 | 0 | 0 |
0 | 0 | 0 | 0 | 38.5 | 0 |
0 | 0 | 0 | 0 | 0 | 12.8 |
Shear Modulus GV59 GPa |
Bulk Modulus KV121 GPa |
Shear Modulus GR43 GPa |
Bulk Modulus KR108 GPa |
Shear Modulus GVRH51 GPa |
Bulk Modulus KVRH115 GPa |
Elastic Anisotropy1.97 |
Poisson's Ratio0.31 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.3536 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.1894 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.4167 | 0.193 | 4 |
TbSc (mp-982596) | 0.0493 | 0.057 | 2 |
FeRe (mp-973534) | 0.0258 | 0.105 | 2 |
ScCd3 (mp-30494) | 0.0128 | 0.000 | 2 |
Mg2Sn (mp-1094197) | 0.0176 | 0.154 | 2 |
MgGa5 (mp-1094618) | 0.0249 | 0.082 | 2 |
Er (mp-99) | 0.0506 | 0.010 | 1 |
Dy (mp-88) | 0.0617 | 0.019 | 1 |
Y (mp-112) | 0.0617 | 0.003 | 1 |
Ho (mp-144) | 0.0506 | 0.014 | 1 |
Tm (mp-143) | 0.0573 | 0.003 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Pt |
Final Energy/Atom-4.5975 eV |
Corrected Energy-9.1949 eV
-9.1949 eV = -9.1949 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)