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-2.057 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. |
Density2.28 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.032 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/mcm [193] |
Hall-P 6c 2 |
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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 0.000 | 163.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.000 | 163.5 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.000 | 286.2 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.000 | 196.4 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.001 | 286.2 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.001 | 163.5 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.001 | 122.7 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 0.001 | 327.1 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 0.002 | 286.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.002 | 286.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.002 | 286.2 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.002 | 163.5 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.002 | 286.2 |
Al2O3 (mp-1143) | <1 0 1> | <0 0 1> | 0.003 | 327.1 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.003 | 274.9 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.004 | 286.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.004 | 163.5 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.005 | 122.7 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.005 | 122.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.005 | 196.4 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.005 | 122.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.005 | 286.2 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 0.006 | 274.9 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 0.007 | 122.7 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.008 | 68.0 |
TiO2 (mp-2657) | <1 0 1> | <1 0 1> | 0.008 | 226.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.008 | 122.7 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.008 | 163.5 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.008 | 122.7 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 1> | 0.009 | 170.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.010 | 68.0 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.010 | 122.7 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.010 | 327.1 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 0.010 | 204.4 |
Ni (mp-23) | <1 1 0> | <1 0 1> | 0.012 | 170.1 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 0.012 | 283.5 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.012 | 196.4 |
MgF2 (mp-1249) | <1 1 1> | <1 1 1> | 0.013 | 238.1 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 0> | 0.013 | 204.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.014 | 196.4 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 0.014 | 122.7 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.015 | 136.0 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 0.015 | 286.2 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 0.016 | 157.1 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 0.016 | 163.5 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.017 | 163.5 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 0.017 | 204.1 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 0.017 | 204.4 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 0.018 | 274.9 |
Al (mp-134) | <1 1 1> | <1 0 0> | 0.018 | 274.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
3 | 1 | 1 | 0 | 0 | 0 |
1 | 3 | 1 | 0 | 0 | 0 |
1 | 1 | 68 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | 1 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
482.3 | -228.1 | -4.4 | 0 | 0 | 0 |
-228.1 | 482.3 | -4.4 | 0 | 0 | 0 |
-4.4 | -4.4 | 14.8 | 0 | 0 | 0 |
0 | 0 | 0 | 2267.6 | 0 | 0 |
0 | 0 | 0 | 0 | 2267.6 | 0 |
0 | 0 | 0 | 0 | 0 | 1420.8 |
Shear Modulus GV5 GPa |
Bulk Modulus KV9 GPa |
Shear Modulus GR1 GPa |
Bulk Modulus KR2 GPa |
Shear Modulus GVRH3 GPa |
Bulk Modulus KVRH5 GPa |
Elastic Anisotropy36.29 |
Poisson's Ratio0.28 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Cl |
Final Energy/Atom-4.9712 eV |
Corrected Energy-39.7695 eV
-39.7695 eV = -39.7695 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)