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-0.293 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. |
Density6.79 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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/mnm [136] |
Hall-P 4n 2n |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
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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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
CdWO4 (mp-19387) | <1 0 0> | <1 0 0> | 0.003 | 156.1 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 0.023 | 73.6 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.032 | 156.1 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 0.045 | 260.2 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 0.066 | 156.1 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.078 | 260.2 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.082 | 200.1 |
ZrO2 (mp-2858) | <0 0 1> | <1 1 0> | 0.082 | 220.8 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.117 | 260.2 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 0.149 | 260.2 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 0.165 | 312.2 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 0.167 | 156.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.186 | 200.1 |
Al (mp-134) | <1 1 0> | <1 0 0> | 0.198 | 208.1 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.211 | 156.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 0.229 | 208.1 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 0.246 | 156.1 |
LiAlO2 (mp-3427) | <0 0 1> | <1 1 0> | 0.249 | 220.8 |
C (mp-48) | <1 0 0> | <1 0 0> | 0.267 | 156.1 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 0.282 | 220.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 0.288 | 112.8 |
Al (mp-134) | <1 1 1> | <1 0 1> | 0.291 | 112.8 |
ZnO (mp-2133) | <0 0 1> | <1 0 1> | 0.293 | 112.8 |
LiTaO3 (mp-3666) | <1 0 0> | <1 1 0> | 0.296 | 73.6 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 0.299 | 260.2 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.308 | 147.2 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 0.341 | 260.2 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 0.342 | 260.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 0.359 | 260.2 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 0.382 | 220.8 |
Ni (mp-23) | <1 1 0> | <1 0 1> | 0.395 | 225.5 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | 0.407 | 260.2 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 1> | 0.445 | 112.8 |
C (mp-66) | <1 1 1> | <1 0 0> | 0.456 | 260.2 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 0.474 | 260.2 |
YAlO3 (mp-3792) | <0 0 1> | <1 1 0> | 0.475 | 220.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 0.493 | 200.1 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 0.497 | 220.8 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 0.636 | 208.1 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 0> | 0.645 | 312.2 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 0.646 | 52.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 0.649 | 260.2 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 0.664 | 156.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 0.676 | 112.8 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 0.741 | 220.8 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 0.760 | 220.8 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 0> | 0.761 | 220.8 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 0.762 | 312.2 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 0> | 0.785 | 147.2 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.800 | 73.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
297 | 99 | 99 | 0 | 0 | 0 |
99 | 282 | 94 | 0 | 0 | 0 |
99 | 94 | 282 | 0 | 0 | 0 |
0 | 0 | 0 | 81 | 0 | 0 |
0 | 0 | 0 | 0 | 73 | 0 |
0 | 0 | 0 | 0 | 0 | 73 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.1 | -1.1 | -1.1 | 0 | 0 | 0 |
-1.1 | 4.3 | -1 | 0 | 0 | 0 |
-1.1 | -1 | 4.3 | 0 | 0 | 0 |
0 | 0 | 0 | 12.3 | 0 | 0 |
0 | 0 | 0 | 0 | 13.8 | 0 |
0 | 0 | 0 | 0 | 0 | 13.8 |
Shear Modulus GV83 GPa |
Bulk Modulus KV161 GPa |
Shear Modulus GR82 GPa |
Bulk Modulus KR160 GPa |
Shear Modulus GVRH82 GPa |
Bulk Modulus KVRH161 GPa |
Elastic Anisotropy0.07 |
Poisson's Ratio0.28 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv Al |
Final Energy/Atom-8.2759 eV |
Corrected Energy-248.2759 eV
-248.2759 eV = -248.2759 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)