Final Magnetic Moment0.004 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-0.438 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 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. |
Density4.06 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTiH2 + Ti |
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 MauguinP42/mmc [131] |
Hall-P 4c 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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] |
---|---|---|---|---|
Au (mp-81) | <1 0 0> | <0 0 1> | 0.002 | 17.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 0.003 | 161.0 |
LiAlO2 (mp-3427) | <1 1 1> | <0 0 1> | 0.003 | 217.0 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 0.004 | 43.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.004 | 17.4 |
SiC (mp-7631) | <1 0 1> | <1 1 0> | 0.007 | 95.8 |
GaTe (mp-542812) | <1 0 -1> | <1 1 0> | 0.013 | 76.7 |
GaTe (mp-542812) | <1 0 1> | <1 1 1> | 0.013 | 294.6 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.015 | 191.0 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 0.016 | 84.2 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 1> | 0.016 | 161.0 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 0.017 | 54.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 0.020 | 43.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 0.022 | 251.8 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 0.024 | 112.9 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 0.025 | 63.1 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 0.025 | 78.1 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.027 | 138.9 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.028 | 182.3 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 1> | 0.029 | 128.8 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 0.030 | 173.6 |
SiC (mp-7631) | <1 0 0> | <1 1 1> | 0.032 | 189.4 |
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 0.032 | 315.6 |
BN (mp-984) | <1 1 0> | <1 1 1> | 0.037 | 168.3 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 0.037 | 130.2 |
GaTe (mp-542812) | <1 0 0> | <1 1 0> | 0.038 | 134.2 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.039 | 182.3 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <0 0 1> | 0.039 | 156.3 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 0.041 | 298.2 |
GaSe (mp-1943) | <1 0 0> | <1 1 1> | 0.042 | 273.6 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 0.042 | 112.9 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 0.043 | 147.6 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 0.043 | 57.5 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 0.044 | 78.1 |
ZrO2 (mp-2858) | <1 1 -1> | <1 1 0> | 0.044 | 230.0 |
Fe2O3 (mp-24972) | <1 1 0> | <1 0 0> | 0.045 | 122.0 |
C (mp-48) | <1 0 0> | <1 0 0> | 0.045 | 135.5 |
MoSe2 (mp-1634) | <1 0 1> | <1 0 0> | 0.046 | 311.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.048 | 78.1 |
GaTe (mp-542812) | <0 1 0> | <1 0 0> | 0.050 | 189.8 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 0.050 | 251.8 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 0.052 | 173.6 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 1> | 0.053 | 84.2 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 0.054 | 251.8 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 0.054 | 78.1 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.055 | 162.6 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 0.056 | 217.0 |
GaP (mp-2490) | <1 1 0> | <1 0 1> | 0.057 | 128.8 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 0.059 | 305.8 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 0.059 | 243.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
212 | 70 | 93 | 0 | 0 | 0 |
70 | 212 | 93 | 0 | 0 | 0 |
93 | 93 | 225 | 0 | 0 | 0 |
0 | 0 | 0 | 57 | 0 | 0 |
0 | 0 | 0 | 0 | 57 | 0 |
0 | 0 | 0 | 0 | 0 | 4 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.9 | -1.1 | -2 | 0 | 0 | 0 |
-1.1 | 5.9 | -2 | 0 | 0 | 0 |
-2 | -2 | 6.1 | 0 | 0 | 0 |
0 | 0 | 0 | 17.6 | 0 | 0 |
0 | 0 | 0 | 0 | 17.6 | 0 |
0 | 0 | 0 | 0 | 0 | 262.4 |
Shear Modulus GV50 GPa |
Bulk Modulus KV129 GPa |
Shear Modulus GR15 GPa |
Bulk Modulus KR128 GPa |
Shear Modulus GVRH32 GPa |
Bulk Modulus KVRH128 GPa |
Elastic Anisotropy11.34 |
Poisson's Ratio0.38 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CuPtO2 (mp-997098) | 0.5822 | 0.002 | 3 |
CuPdO2 (mp-997012) | 0.5895 | 0.000 | 3 |
LiAgO2 (mp-996988) | 0.5905 | 0.046 | 3 |
AgAuO2 (mp-996977) | 0.3733 | 0.034 | 3 |
CuPtO2 (mp-996954) | 0.6135 | 0.021 | 3 |
Cu2SiNiS4 (mp-1078922) | 0.7394 | 0.285 | 4 |
PtO (mp-7947) | 0.4180 | 0.139 | 2 |
AgO (mp-1065190) | 0.5008 | 0.003 | 2 |
PtS (mp-288) | 0.5281 | 0.000 | 2 |
ZrH (mp-697179) | 0.1388 | 0.000 | 2 |
AgO (mp-499) | 0.4428 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv H |
Final Energy/Atom-6.0050 eV |
Corrected Energy-24.0200 eV
-24.0200 eV = -24.0200 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)