Final Magnetic Moment0.012 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-1.295 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. |
Density5.19 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.387 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 MauguinP3m1 [164] |
Hall-P 3 2" |
Point Group3m |
Crystal Systemtrigonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
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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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 227.9 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 149.0 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 227.9 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 258.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 157.8 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 158.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 315.5 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 248.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 227.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 87.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 86.0 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 52.6 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 227.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 198.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 172.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 70.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 227.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 350.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 333.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 210.3 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 248.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 157.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 248.3 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 198.6 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 172.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 70.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 248.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 86.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 315.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 248.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 198.6 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 280.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 70.1 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 227.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 245.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 258.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 333.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 210.3 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 198.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 350.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 245.4 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 258.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 122.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 368.1 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 280.5 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 297.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 227.9 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 258.0 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 227.9 |
Al (mp-134) | <1 0 0> | <0 0 1> | 245.4 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
La2GeI2 (mp-637213) | 0.1595 | 0.004 | 3 |
Gd2CCl2 (mp-29394) | 0.1739 | 0.014 | 3 |
La2TeI2 (mp-543029) | 0.1452 | 0.000 | 3 |
La2PI2 (mp-571647) | 0.1789 | 0.000 | 3 |
La2PBr2 (mp-570988) | 0.1496 | 0.000 | 3 |
NaLa6OsI12 (mp-569905) | 0.7078 | 0.000 | 4 |
LiTi(SeO)2 (mp-1072633) | 0.7434 | 1.437 | 4 |
PbI2 (mp-680205) | 0.3158 | 0.003 | 2 |
PbI2 (mp-672671) | 0.2871 | 0.008 | 2 |
Ta2N (mp-10196) | 0.3273 | 0.113 | 2 |
Te3As2 (mp-9897) | 0.2728 | 0.009 | 2 |
Ti2O (mp-1215) | 0.3076 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La Ge_d I |
Final Energy/Atom-4.8023 eV |
Corrected Energy-24.7693 eV
Uncorrected energy = -24.0113 eV
Composition-based energy adjustment (-0.379 eV/atom x 2.0 atoms) = -0.7580 eV
Corrected energy = -24.7693 eV
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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)