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-2.235 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density4.82 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.145 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 49.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 149.6 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 249.4 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 249.4 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 219.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 94.5 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 219.5 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 199.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 149.6 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 249.4 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 214.1 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 267.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 149.6 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 321.1 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 267.6 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 219.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 283.6 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 321.1 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 283.6 |
MoS2 (mp-1434) | <1 0 0> | <1 0 -1> | 197.3 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 1> | 219.5 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 189.0 |
TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 214.1 |
SiC (mp-7631) | <1 1 1> | <0 1 0> | 160.5 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 299.3 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 149.6 |
LiTaO3 (mp-3666) | <1 0 1> | <0 1 0> | 160.5 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 99.8 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 349.1 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 249.4 |
TiO2 (mp-2657) | <1 1 0> | <1 1 1> | 252.8 |
C (mp-66) | <1 1 0> | <0 0 1> | 249.4 |
C (mp-66) | <1 1 1> | <0 1 0> | 267.6 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 283.6 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 349.1 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 49.9 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 149.6 |
Mg (mp-153) | <1 1 1> | <0 1 0> | 321.1 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 -1> | 295.9 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 -1> | 295.9 |
LaF3 (mp-905) | <1 0 1> | <1 0 0> | 283.6 |
PbS (mp-21276) | <1 0 0> | <1 1 1> | 252.8 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 149.6 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 249.4 |
TbScO3 (mp-31119) | <0 0 1> | <0 1 1> | 219.5 |
TbScO3 (mp-31119) | <0 1 0> | <0 1 1> | 219.5 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 283.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 249.4 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 292.6 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 149.6 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.36 | 0.00 | 0.00 |
0.00 | 3.85 | -0.00 |
0.00 | -0.00 | 3.84 |
Dielectric Tensor εij (total) |
||
---|---|---|
15.38 | 0.00 | 0.56 |
0.00 | 24.84 | -0.00 |
0.56 | -0.00 | 21.84 |
Polycrystalline dielectric constant
εpoly∞
3.68
|
Polycrystalline dielectric constant
εpoly
20.69
|
Refractive Index n1.92 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2PdO3 (mp-760483) | 0.1093 | 0.000 | 3 |
Li2MoO3 (mp-35975) | 0.1185 | 0.088 | 3 |
Li2RhO3 (mp-754870) | 0.1106 | 0.000 | 3 |
Li2PtO3 (mp-531826) | 0.0784 | 0.000 | 3 |
Li2IrO3 (mp-532085) | 0.1139 | 0.000 | 3 |
Li2CrNiO4 (mp-762507) | 0.1573 | 0.039 | 4 |
Li4Cr3NiO8 (mp-770231) | 0.1576 | 0.027 | 4 |
Li3Fe(NiO3)2 (mp-773709) | 0.1313 | 0.013 | 4 |
Li3V2FeO6 (mp-771840) | 0.1521 | 0.014 | 4 |
Li4FeCo3O8 (mp-765603) | 0.1507 | 0.122 | 4 |
LiTe3 (mp-27466) | 0.2832 | 0.009 | 2 |
Bi2Te3 (mp-568390) | 0.2783 | 0.248 | 2 |
In2Se3 (mp-1068548) | 0.2978 | 0.530 | 2 |
In2Se3 (mp-20830) | 0.2931 | 0.530 | 2 |
Sb2Te3 (mp-1080789) | 0.2529 | 0.129 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.5761 | 0.139 | 5 |
Hg (mp-982872) | 0.3926 | 0.020 | 1 |
Sb (mp-632286) | 0.4260 | 0.059 | 1 |
Se (mp-7755) | 0.4550 | 0.181 | 1 |
Te (mp-10654) | 0.4291 | 0.047 | 1 |
Te (mp-105) | 0.3565 | 0.047 | 1 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Sn_d O |
Final Energy/Atom-5.6597 eV |
Corrected Energy-144.0769 eV
Uncorrected energy = -135.8329 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Corrected energy = -144.0769 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)