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-0.987 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. |
Density4.65 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.691 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 |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 263.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 111.0 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 205.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 190.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 366.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 299.8 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 206.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 332.9 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 175.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 237.8 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 233.2 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 233.2 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 233.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 206.1 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 253.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 269.5 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 158.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 63.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 117.2 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 266.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 63.4 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 101.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 234.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 166.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 332.9 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 237.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 206.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 190.2 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 266.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 63.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 332.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 233.2 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 233.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 237.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 233.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 166.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 111.0 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 33.3 |
CdS (mp-672) | <1 1 1> | <1 1 1> | 53.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 212.6 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 212.6 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 166.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 111.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 15.9 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 29.3 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 50.7 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 266.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 158.5 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 265.8 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 263.7 |
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 |
---|---|---|---|
Li2NdAs2 (mp-7779) | 0.1310 | 0.114 | 3 |
Ca(CdSb)2 (mp-7430) | 0.1281 | 0.000 | 3 |
Yb(CdSb)2 (mp-9257) | 0.1431 | 0.000 | 3 |
Li2CeP2 (mp-9912) | 0.0291 | 0.000 | 3 |
Ca(MgBi)2 (mp-29208) | 0.1338 | 0.000 | 3 |
Li6Mn(FeO3)2 (mp-764386) | 0.3470 | 0.040 | 4 |
LiFeCuS2 (mp-755288) | 0.3582 | 0.262 | 4 |
Mg3As2 (mp-7891) | 0.3118 | 0.018 | 2 |
Bi2O3 (mp-1017552) | 0.3842 | 0.071 | 2 |
Pu2O3 (mp-21423) | 0.4123 | 0.073 | 2 |
Mg3Bi2 (mp-569018) | 0.1748 | 0.000 | 2 |
Mg3Sb2 (mp-2646) | 0.1550 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Ce As |
Final Energy/Atom-4.8005 eV |
Corrected Energy-24.0027 eV
Uncorrected energy = -24.0027 eV
Corrected energy = -24.0027 eV
|
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)