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-3.461 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.029 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. |
Density4.86 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLa2TiO5 + Li2TiO3 |
Band Gap2.283 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 MauguinP4/nmm [129] |
HallP 4ab 2ab 1ab |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological Classificationtrivial*
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SubclassificationLCEBR†
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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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 228.1 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 128.3 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 128.3 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 114.1 |
TeO2 (mp-2125) | <1 1 0> | <1 1 0> | 197.8 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 242.4 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 71.3 |
CdSe (mp-2691) | <1 1 0> | <1 0 0> | 326.3 |
C (mp-66) | <1 1 0> | <1 1 1> | 269.8 |
GaSb (mp-1156) | <1 1 0> | <1 0 0> | 326.3 |
SiC (mp-11714) | <0 0 1> | <1 1 0> | 65.9 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 114.1 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 228.1 |
SiC (mp-7631) | <0 0 1> | <1 1 0> | 65.9 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 299.4 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 326.3 |
ZnTe (mp-2176) | <1 1 0> | <1 0 0> | 326.3 |
C (mp-66) | <1 0 0> | <0 0 1> | 114.1 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 326.3 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 356.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 114.1 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 356.4 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 128.3 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 128.3 |
TiO2 (mp-390) | <1 1 1> | <0 0 1> | 270.9 |
Al (mp-134) | <1 1 1> | <1 0 1> | 341.2 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 71.3 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 279.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 228.1 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 213.9 |
YAlO3 (mp-3792) | <1 1 1> | <0 0 1> | 313.7 |
TiO2 (mp-390) | <1 0 0> | <1 0 1> | 146.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 128.3 |
SiC (mp-7631) | <1 1 1> | <0 0 1> | 242.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 341.2 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 1> | 195.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 99.8 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 156.8 |
ZnO (mp-2133) | <1 1 0> | <0 0 1> | 242.4 |
SiC (mp-11714) | <1 1 1> | <0 0 1> | 270.9 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 186.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 156.8 |
Cu (mp-30) | <1 1 0> | <1 0 1> | 243.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 128.3 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 156.8 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 341.2 |
YAlO3 (mp-3792) | <1 0 0> | <1 1 0> | 197.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 233.1 |
SiC (mp-11714) | <1 0 1> | <1 0 0> | 326.3 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 139.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
219 | 78 | 101 | 0 | 0 | 0 |
78 | 219 | 101 | 0 | 0 | 0 |
101 | 101 | 124 | 0 | 0 | 0 |
0 | 0 | 0 | 69 | 0 | 0 |
0 | 0 | 0 | 0 | 69 | 0 |
0 | 0 | 0 | 0 | 0 | 79 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.3 | 0.2 | -6.1 | 0 | 0 | 0 |
0.2 | 7.3 | -6.1 | 0 | 0 | 0 |
-6.1 | -6.1 | 17.9 | 0 | 0 | 0 |
0 | 0 | 0 | 14.4 | 0 | 0 |
0 | 0 | 0 | 0 | 14.4 | 0 |
0 | 0 | 0 | 0 | 0 | 12.6 |
Shear Modulus GV62 GPa |
Bulk Modulus KV125 GPa |
Shear Modulus GR50 GPa |
Bulk Modulus KR116 GPa |
Shear Modulus GVRH56 GPa |
Bulk Modulus KVRH120 GPa |
Elastic Anisotropy1.36 |
Poisson's Ratio0.30 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv La Ti_pv O |
Final Energy/Atom-7.9924 eV |
Corrected Energy-117.3889 eV
Uncorrected energy = -111.8929 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Corrected energy = -117.3889 eV
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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)