Final Magnetic Moment0.015 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-3.222 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.045 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. |
Density7.00 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiTaO3 + Li3TaO4 + LaTaO4 + Ta |
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 |
Topological ClassificationSM*
|
SubclassificationESFD†
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Crossing TypePoint
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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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.000 | 16.0 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 0.000 | 144.1 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 1> | 0.001 | 152.0 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.004 | 64.0 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 0.008 | 144.1 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 0.010 | 64.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 0.014 | 208.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 0.020 | 297.2 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.027 | 144.1 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 1> | 0.043 | 212.6 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.045 | 212.6 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.048 | 210.2 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 0.055 | 64.0 |
MgF2 (mp-1249) | <1 0 1> | <1 1 0> | 0.056 | 105.1 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 0.058 | 352.2 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 0.089 | 144.1 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 0.091 | 208.1 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.106 | 32.0 |
BN (mp-984) | <1 1 0> | <0 0 1> | 0.110 | 336.2 |
Au (mp-81) | <1 1 0> | <0 0 1> | 0.115 | 272.1 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.116 | 222.9 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 0.122 | 240.1 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 0.122 | 256.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 0.128 | 64.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.139 | 80.0 |
NdGaO3 (mp-3196) | <0 0 1> | <1 1 1> | 0.145 | 212.6 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 0.159 | 176.1 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <0 0 1> | 0.160 | 160.1 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 0.166 | 320.2 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.167 | 144.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.169 | 16.0 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 0.172 | 210.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 0.173 | 222.9 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 0.174 | 272.1 |
C (mp-48) | <1 1 1> | <1 0 1> | 0.180 | 304.0 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.187 | 336.2 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 0.193 | 32.0 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 0.210 | 240.1 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 0.217 | 210.2 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.235 | 224.1 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.235 | 224.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 0.237 | 96.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.241 | 304.2 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.246 | 222.9 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 0.246 | 228.0 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.247 | 128.1 |
NdGaO3 (mp-3196) | <1 0 1> | <1 1 0> | 0.247 | 105.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.251 | 208.1 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.264 | 192.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.274 | 16.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
308 | 83 | 65 | 0 | 0 | 0 |
83 | 308 | 65 | 0 | 0 | 0 |
65 | 65 | 107 | 0 | 0 | 0 |
0 | 0 | 0 | 67 | 0 | 0 |
0 | 0 | 0 | 0 | 67 | 0 |
0 | 0 | 0 | 0 | 0 | 63 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.8 | -0.6 | -2 | 0 | 0 | 0 |
-0.6 | 3.8 | -2 | 0 | 0 | 0 |
-2 | -2 | 11.8 | 0 | 0 | 0 |
0 | 0 | 0 | 15 | 0 | 0 |
0 | 0 | 0 | 0 | 15 | 0 |
0 | 0 | 0 | 0 | 0 | 15.8 |
Shear Modulus GV73 GPa |
Bulk Modulus KV127 GPa |
Shear Modulus GR64 GPa |
Bulk Modulus KR96 GPa |
Shear Modulus GVRH69 GPa |
Bulk Modulus KVRH112 GPa |
Elastic Anisotropy1.02 |
Poisson's Ratio0.24 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sr2Li2Nb3O10 (mp-756684) | 0.5754 | 0.012 | 4 |
SrLi2Ta2O7 (mp-6259) | 0.3822 | 0.002 | 4 |
SrLi2Nb2O7 (mp-561294) | 0.4364 | 0.017 | 4 |
Sr2Li2Nb4O13 (mp-753864) | 0.5381 | 0.027 | 4 |
Li2CaTa2O7 (mp-557861) | 0.2494 | 0.026 | 4 |
Li4La5Ti6Nb2O26 (mp-766091) | 0.5457 | 0.046 | 5 |
Li2La3Ti2Nb2O13 (mp-776497) | 0.5846 | 0.107 | 5 |
Sr4Li4Nb5FeO20 (mp-772587) | 0.7197 | 0.020 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv La Ta_pv O |
Final Energy/Atom-8.4047 eV |
Corrected Energy-105.6652 eV
Uncorrected energy = -100.8562 eV
Composition-based energy adjustment (-0.687 eV/atom x 7.0 atoms) = -4.8090 eV
Corrected energy = -105.6652 eV
|
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)