Final Magnetic Moment1.995 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.551 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. |
Density8.55 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 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†
|
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> | 170.1 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 300.4 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 74.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 157.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 123.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 274.7 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 223.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 209.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 148.7 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 52.3 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 272.5 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 170.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 198.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 171.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 274.7 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 209.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 117.7 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 314.0 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 196.1 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 74.3 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 308.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 198.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 173.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 91.6 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 235.5 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 269.2 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 123.9 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 171.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 209.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 223.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 252.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 209.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 224.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 252.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 300.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 272.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 170.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 209.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 274.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 314.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 257.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 117.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 209.3 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 196.1 |
CdS (mp-672) | <1 1 1> | <1 1 1> | 269.2 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 85.8 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 99.1 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 272.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 91.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 173.4 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ba(CdSb)2 (mp-8150) | 0.1020 | 0.000 | 3 |
Ca(ZnSb)2 (mp-7429) | 0.0835 | 0.000 | 3 |
Yb(CuS)2 (mp-1080149) | 0.0690 | 0.000 | 3 |
Yb(ZnSb)2 (mp-1068431) | 0.0672 | 0.000 | 3 |
U(CuAs)2 (mp-1069723) | 0.0618 | 0.094 | 3 |
Li6Mn(FeO3)2 (mp-764386) | 0.3368 | 0.040 | 4 |
LiFeCuS2 (mp-755288) | 0.3370 | 0.262 | 4 |
Bi2O3 (mp-1017552) | 0.1558 | 0.071 | 2 |
Pu2O3 (mp-21423) | 0.1607 | 0.073 | 2 |
Ce2O3 (mp-2721) | 0.1619 | 0.044 | 2 |
Th2N3 (mp-1940) | 0.1796 | 0.118 | 2 |
Ce2O3 (mp-906096) | 0.1725 | 0.044 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: U Cu_pv P |
Final Energy/Atom-6.6139 eV |
Corrected Energy-33.0694 eV
Uncorrected energy = -33.0694 eV
Corrected energy = -33.0694 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)