Final Magnetic Moment0.007 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-0.165 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.034 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. |
Density6.49 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTiZn3 + TiZn |
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 |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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] |
---|---|---|---|---|
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.000 | 67.1 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.000 | 67.1 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.000 | 67.1 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.003 | 67.1 |
ZrO2 (mp-2858) | <1 0 1> | <1 1 0> | 0.009 | 215.8 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 0.010 | 67.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.012 | 201.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.015 | 89.5 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.019 | 156.6 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 0.020 | 83.1 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 0.021 | 156.6 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.024 | 156.6 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 0.027 | 83.1 |
C (mp-66) | <1 0 0> | <1 0 1> | 0.035 | 141.5 |
Si (mp-149) | <1 1 1> | <0 0 1> | 0.038 | 156.6 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 0.042 | 124.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 0.042 | 156.6 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 0.054 | 156.6 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 0.056 | 226.0 |
CaF2 (mp-2741) | <1 1 0> | <1 1 1> | 0.057 | 301.4 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.063 | 89.5 |
GaP (mp-2490) | <1 1 0> | <1 1 1> | 0.066 | 301.4 |
CaCO3 (mp-3953) | <1 1 0> | <1 1 1> | 0.067 | 150.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.071 | 201.4 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.073 | 22.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 0.075 | 330.3 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.078 | 215.8 |
TiO2 (mp-390) | <0 0 1> | <1 0 1> | 0.081 | 330.3 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.081 | 215.8 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 1> | 0.088 | 301.4 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.089 | 22.4 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.093 | 22.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.102 | 89.5 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.104 | 67.1 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 0.110 | 201.4 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.111 | 268.5 |
BN (mp-984) | <1 0 0> | <0 0 1> | 0.119 | 156.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.122 | 67.1 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 0.122 | 166.1 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 0.132 | 268.5 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 0.148 | 332.3 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 1> | 0.149 | 330.3 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.160 | 215.8 |
BN (mp-984) | <1 1 0> | <0 0 1> | 0.162 | 67.1 |
Cu (mp-30) | <1 0 0> | <1 0 1> | 0.166 | 141.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 0.176 | 83.1 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 0.176 | 143.9 |
Mg (mp-153) | <1 0 1> | <1 1 0> | 0.179 | 287.8 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 0.182 | 268.5 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.191 | 215.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
197 | 60 | 62 | 0 | 0 | 0 |
60 | 197 | 62 | 0 | 0 | 0 |
62 | 62 | 189 | 0 | 0 | 0 |
0 | 0 | 0 | 58 | 0 | 0 |
0 | 0 | 0 | 0 | 58 | 0 |
0 | 0 | 0 | 0 | 0 | 68 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6 | -1.3 | -1.5 | 0 | 0 | 0 |
-1.3 | 6 | -1.5 | 0 | 0 | 0 |
-1.5 | -1.5 | 6.3 | 0 | 0 | 0 |
0 | 0 | 0 | 17.1 | 0 | 0 |
0 | 0 | 0 | 0 | 17.1 | 0 |
0 | 0 | 0 | 0 | 0 | 14.6 |
Shear Modulus GV64 GPa |
Bulk Modulus KV106 GPa |
Shear Modulus GR63 GPa |
Bulk Modulus KR106 GPa |
Shear Modulus GVRH63 GPa |
Bulk Modulus KVRH106 GPa |
Elastic Anisotropy0.03 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Zr2Fe3Ge (mp-21040) | 0.1039 | 0.113 | 3 |
Zr2Fe3Si (mp-16336) | 0.0997 | 0.099 | 3 |
Mg2Cu3Si (mp-10746) | 0.1608 | 0.000 | 3 |
Na2LiAu3 (mp-12815) | 0.1861 | 0.000 | 3 |
Mn2Co3Ge (mp-22702) | 0.0894 | 0.140 | 3 |
TbMg2 (mp-11497) | 0.0660 | 0.007 | 2 |
MgIr2 (mp-11883) | 0.0664 | 0.000 | 2 |
Be2V (mp-11281) | 0.0261 | 0.000 | 2 |
DyMg2 (mp-30602) | 0.0763 | 0.014 | 2 |
MgAl2 (mp-1094116) | 0.0768 | 0.000 | 2 |
Co (mp-1072089) | 0.2641 | 0.199 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Zn |
Final Energy/Atom-3.6359 eV |
Corrected Energy-43.6303 eV
-43.6303 eV = -43.6303 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)