Final Magnetic Moment0.811 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom0.251 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom1.335 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. |
Density4.96 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTi2N + 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 MauguinI4/mmm [139] |
Hall-I 4 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%)
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 | MCIA† [Å2] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 73.1 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 109.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 85.2 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 292.3 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 292.3 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 292.3 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 1> | 97.7 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 260.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 304.4 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 109.6 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 194.8 |
PbSe (mp-2201) | <1 1 1> | <1 0 0> | 271.9 |
ZnO (mp-2133) | <1 1 0> | <0 0 1> | 207.0 |
TiO2 (mp-390) | <1 1 0> | <1 0 1> | 260.6 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 271.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 304.4 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 304.4 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 302.2 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 211.5 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 271.9 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 304.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 170.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 280.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 182.7 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 271.9 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 231.4 |
CaF2 (mp-2741) | <1 1 0> | <1 0 0> | 302.2 |
TePb (mp-19717) | <1 1 1> | <1 0 1> | 293.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 211.5 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 182.7 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 182.7 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 151.1 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 1> | 260.6 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 151.1 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 328.8 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 182.7 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 109.6 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 90.6 |
ZrO2 (mp-2858) | <1 1 -1> | <0 0 1> | 231.4 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 358.3 |
Cu (mp-30) | <1 1 1> | <1 0 0> | 90.6 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 151.1 |
SiC (mp-11714) | <1 1 0> | <1 0 1> | 260.6 |
WS2 (mp-224) | <1 1 0> | <0 0 1> | 304.4 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 280.1 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 170.5 |
SiC (mp-8062) | <1 1 0> | <1 0 0> | 181.3 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 151.1 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 181.3 |
WSe2 (mp-1821) | <1 0 1> | <1 0 0> | 211.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
-1502 | 1715 | 116 | 0 | 0 | 0 |
1715 | -1502 | 116 | 0 | 0 | 0 |
116 | 116 | 174 | 0 | 0 | 0 |
0 | 0 | 0 | 5 | 0 | 0 |
0 | 0 | 0 | 0 | 5 | 0 |
0 | 0 | 0 | 0 | 0 | -24 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.6 | 8.9 | -11.6 | 0 | 0 | 0 |
8.9 | 8.6 | -11.6 | 0 | 0 | 0 |
-11.6 | -11.6 | 21.3 | 0 | 0 | 0 |
0 | 0 | 0 | 214.8 | 0 | 0 |
0 | 0 | 0 | 0 | 214.8 | 0 |
0 | 0 | 0 | 0 | 0 | -41 |
Shear Modulus GV-322 GPa |
Bulk Modulus KV118 GPa |
Shear Modulus GR11 GPa |
Bulk Modulus KR104 GPa |
Shear Modulus GVRH-155 GPa |
Bulk Modulus KVRH111 GPa |
Elastic Anisotropy-152.46 |
Poisson's Ratio1.81 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv N |
Final Energy/Atom-7.6583 eV |
Corrected Energy-30.6332 eV
-30.6332 eV = -30.6332 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)