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-2.693 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. |
Density4.18 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.792 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 MauguinR3c [167] |
Hall-R 3 2"c |
Point Group3m |
Crystal Systemtrigonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
sign indicates spin ↑ ↓
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> | 76.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 76.5 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 106.2 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 183.9 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 229.6 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 183.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 183.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 106.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 183.9 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 183.9 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 229.6 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 199.2 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 130.9 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 76.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 76.5 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 261.8 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 183.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 306.1 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 106.2 |
Al (mp-134) | <1 1 0> | <1 1 0> | 183.9 |
CdTe (mp-406) | <1 0 0> | <1 0 1> | 130.9 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 183.9 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 76.5 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 306.1 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 306.1 |
Mg (mp-153) | <0 0 1> | <1 0 1> | 130.9 |
TiO2 (mp-2657) | <0 0 1> | <1 0 1> | 130.9 |
GaP (mp-2490) | <1 0 0> | <1 1 0> | 183.9 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 183.9 |
Mg (mp-153) | <1 1 1> | <1 1 0> | 183.9 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 306.1 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 0> | 183.9 |
InSb (mp-20012) | <1 0 0> | <1 0 1> | 130.9 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 76.5 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 153.1 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 183.9 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 306.1 |
Au (mp-81) | <1 0 0> | <1 0 1> | 261.8 |
NdGaO3 (mp-3196) | <0 0 1> | <1 1 0> | 183.9 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 106.2 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 106.2 |
C (mp-48) | <1 0 1> | <0 0 1> | 306.1 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 183.9 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 229.6 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 229.6 |
MgF2 (mp-1249) | <0 0 1> | <1 0 1> | 130.9 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 229.6 |
SrTiO3 (mp-4651) | <0 0 1> | <1 1 0> | 183.9 |
SrTiO3 (mp-4651) | <1 0 1> | <1 0 0> | 106.2 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 106.2 |
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 |
---|---|---|---|
Sr4IrO6 (mp-9039) | 0.2569 | 0.000 | 3 |
Ca4PtO6 (mp-8568) | 0.0743 | 0.002 | 3 |
Sr4HfO6 (mp-779428) | 0.2317 | 0.065 | 3 |
Ca4IrO6 (mp-4100) | 0.1048 | 0.023 | 3 |
Sr4RhO6 (mp-557481) | 0.2534 | 0.000 | 3 |
LiCa3RuO6 (mp-6342) | 0.2276 | 0.000 | 4 |
NaCa3RuO6 (mp-557160) | 0.1986 | 0.000 | 4 |
NaCa3RuO6 (mp-6281) | 0.2071 | 0.000 | 4 |
NaCa3IrO6 (mp-14563) | 0.2031 | 0.000 | 4 |
Ca3MnNiO6 (mvc-16517) | 0.2103 | 0.004 | 4 |
InAs (mp-641533) | 0.7328 | 0.201 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Pd O |
Final Energy/Atom-6.1969 eV |
Corrected Energy-144.7600 eV
-144.7600 eV = -136.3325 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)
|
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)