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-2.629 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. |
Density3.46 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.242 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*
|
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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 225.7 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 248.8 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 0> | 248.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 225.7 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 171.7 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 351.9 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 140.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 225.7 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 248.8 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 246.3 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 49.8 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 316.7 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 228.9 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 316.7 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 149.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 268.8 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 171.7 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 298.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 211.2 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 57.2 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 281.5 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 246.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 180.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 281.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 281.5 |
YVO4 (mp-19133) | <0 0 1> | <1 1 1> | 201.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 45.1 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 199.1 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 199.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 225.7 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 348.4 |
Te2Mo (mp-602) | <1 1 1> | <1 0 1> | 286.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 225.7 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 246.3 |
TePb (mp-19717) | <1 1 1> | <1 1 0> | 149.3 |
Ag (mp-124) | <1 1 0> | <1 1 1> | 268.8 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 211.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 351.9 |
GaSe (mp-1943) | <1 1 1> | <1 0 0> | 246.3 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 176.0 |
BN (mp-984) | <0 0 1> | <1 0 0> | 246.3 |
BN (mp-984) | <1 0 0> | <0 0 1> | 225.7 |
BN (mp-984) | <1 0 1> | <1 0 0> | 316.7 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 149.3 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 316.7 |
MoS2 (mp-1434) | <1 0 0> | <1 1 0> | 199.1 |
Al (mp-134) | <1 0 0> | <1 0 0> | 281.5 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 246.3 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 140.8 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 99.5 |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Na4VO4 (mp-849942) | 0.5911 | 0.000 | 3 |
Na4CrO4 (mp-18884) | 0.5853 | 0.006 | 3 |
Cd3SiO5 (mp-13820) | 0.5462 | 0.000 | 3 |
Na4TiO4 (mp-14726) | 0.5660 | 0.000 | 3 |
Na4GeO4 (mp-2970) | 0.5652 | 0.000 | 3 |
Li2VSiO5 (mp-767251) | 0.4725 | 0.136 | 4 |
Li2TiSiO5 (mp-6332) | 0.4673 | 0.000 | 4 |
Li2VSiO5 (mp-18860) | 0.4330 | 0.000 | 4 |
Na2TiSiO5 (mp-6138) | 0.1236 | 0.000 | 4 |
TiSiAg2O5 (mp-1094028) | 0.3544 | 0.058 | 4 |
Li4V2SiGeO10 (mp-767460) | 0.4605 | 0.002 | 5 |
Li2CrPO4F (mp-770894) | 0.5899 | 0.151 | 5 |
Li4V2SiGeO10 (mp-774004) | 0.5090 | 0.002 | 5 |
Na5TiP2O9F (mp-559314) | 0.6551 | 0.000 | 5 |
Li5MnP2(O4F)2 (mp-762699) | 0.6659 | 0.036 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Ti_pv Ge_d O |
Final Energy/Atom-6.6697 eV |
Corrected Energy-126.9239 eV
Uncorrected energy = -120.0539 eV
Composition-based energy adjustment (-0.687 eV/atom x 10.0 atoms) = -6.8700 eV
Corrected energy = -126.9239 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)