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-2.384 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.080 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. |
Density3.60 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCsPF6 + PbI2 |
Band Gap1.800 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/mmm [123] |
Hall-P 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> | <1 0 1> | 201.4 |
C (mp-48) | <1 0 1> | <1 1 1> | 258.8 |
C (mp-48) | <1 1 0> | <1 0 0> | 270.8 |
C (mp-48) | <1 1 1> | <1 0 0> | 270.8 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 201.4 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 67.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 270.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 356.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 158.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 158.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 39.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 1> | 172.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 198.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 325.0 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 277.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 39.6 |
KCl (mp-23193) | <1 1 0> | <1 1 1> | 172.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 153.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 317.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 39.6 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 54.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 198.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 158.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 79.3 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 317.2 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 153.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 67.1 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 198.2 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 198.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 356.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 198.2 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 198.2 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 198.2 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 158.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 277.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 198.2 |
BN (mp-984) | <1 0 0> | <1 0 0> | 270.8 |
BN (mp-984) | <1 0 1> | <1 0 1> | 201.4 |
BN (mp-984) | <1 1 0> | <1 0 0> | 270.8 |
BN (mp-984) | <1 1 1> | <1 0 0> | 270.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 317.2 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 277.5 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 270.8 |
MoS2 (mp-1434) | <1 0 1> | <1 0 0> | 270.8 |
Al (mp-134) | <1 0 0> | <0 0 1> | 79.3 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 158.6 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 216.7 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 237.9 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 237.9 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 237.9 |
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material | dissimilarity | Ehull | # of elements |
---|
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv P Pb_d I F |
Final Energy/Atom-4.3468 eV |
Corrected Energy-47.8149 eV
-47.8149 eV = -47.8149 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)