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 OrderingNon-magnetic |
Formation Energy / Atom-0.811 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. |
Density8.90 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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 52.0 |
C (mp-48) | <1 0 0> | <0 0 1> | 190.8 |
C (mp-48) | <1 1 0> | <0 0 1> | 190.8 |
C (mp-48) | <1 1 1> | <0 0 1> | 260.2 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 177.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 294.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 294.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 364.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 312.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 156.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 34.7 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 242.8 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 173.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 156.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 364.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 312.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 364.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 86.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 346.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 138.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 173.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 312.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 156.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 34.7 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 242.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 173.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 138.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 364.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 312.2 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 34.7 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 242.8 |
InP (mp-20351) | <1 1 1> | <1 0 1> | 177.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 277.5 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 329.5 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 294.9 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 123.1 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 346.9 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 0> | 123.1 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 312.2 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 208.1 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 86.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 190.8 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 329.5 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 156.1 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 364.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 277.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 329.5 |
BN (mp-984) | <1 0 0> | <0 0 1> | 225.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 121.4 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 121.4 |
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Run TypeGGA |
Energy Cutoff520 eV |
# of K-points64 |
U Values-- |
PseudopotentialsVASP PAW: La As Au |
Final Energy/Atom-5.1903 eV |
Corrected Energy-41.5225 eV
-41.5225 eV = -41.5225 eV (uncorrected energy)
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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)