Final Magnetic Moment0.005 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-1.594 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.100 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. |
Density4.14 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaI2 + BaI2 |
Band Gap3.089 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 MauguinP4b2 [117] |
HallP 4 2ab |
Point Group42m |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 261.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 130.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 327.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 327.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 65.4 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 327.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 65.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 327.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 327.2 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 261.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 65.4 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 194.2 |
BN (mp-984) | <1 0 0> | <1 0 0> | 194.2 |
BN (mp-984) | <1 0 1> | <0 0 1> | 261.8 |
Al (mp-134) | <1 0 0> | <0 0 1> | 65.4 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 194.2 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 327.2 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 327.2 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 327.2 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 65.4 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 261.8 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 327.2 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 327.2 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 327.2 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 327.2 |
C (mp-48) | <1 0 1> | <0 0 1> | 261.8 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 65.4 |
NaCl (mp-22862) | <1 1 0> | <0 0 1> | 327.2 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 261.8 |
ZrO2 (mp-2858) | <1 0 1> | <0 0 1> | 130.9 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 327.2 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 130.9 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 130.9 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 65.4 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 327.2 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 327.2 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 261.8 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 65.4 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 327.2 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 65.4 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 65.4 |
GaTe (mp-542812) | <1 0 1> | <1 0 0> | 194.2 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 65.4 |
Ge (mp-32) | <1 1 0> | <0 0 1> | 327.2 |
LiAlO2 (mp-3427) | <1 1 1> | <0 0 1> | 261.8 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 196.3 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 327.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 327.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 327.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 196.3 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MnZnF4 (mvc-3477) | 0.5139 | 0.070 | 3 |
MgMnF4 (mvc-3394) | 0.5589 | 0.093 | 3 |
Ce5Zr3O16 (mp-1019595) | 0.4556 | 0.040 | 3 |
Ce3ZrO8 (mp-1019591) | 0.5097 | 0.033 | 3 |
Ce3Zr5O16 (mp-1019589) | 0.3631 | 0.046 | 3 |
MnF2 (mp-615152) | 0.6434 | 0.054 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Ca_sv I |
Final Energy/Atom-3.2689 eV |
Corrected Energy-117.6816 eV
-117.6816 eV = -117.6816 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)