Final Magnetic Moment0.026 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-0.479 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. |
Density4.92 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 ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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> | 309.3 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 151.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 114.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 212.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 195.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 195.4 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 243.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 146.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 206.8 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 48.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 334.2 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 241.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 195.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 275.7 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 65.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 65.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 243.0 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 105.2 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 162.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 65.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 121.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 341.9 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 211.7 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 172.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 309.3 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 243.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 273.4 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 260.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 241.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 244.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 172.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 195.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 65.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 334.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 210.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 114.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 334.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 16.3 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 30.4 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 34.5 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 52.6 |
CdS (mp-672) | <1 1 1> | <1 1 1> | 55.1 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 172.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 91.1 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 212.7 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 172.3 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 220.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 114.0 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 273.4 |
TePb (mp-19717) | <1 0 0> | <1 1 1> | 220.3 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Th(CuP)2 (mp-9581) | 0.0744 | 0.000 | 3 |
Sm(AlSi)2 (mp-7120) | 0.0733 | 0.000 | 3 |
Ce(AlGe)2 (mp-917571) | 0.0793 | 0.059 | 3 |
Ce(AlGe)2 (mp-7101) | 0.0790 | 0.059 | 3 |
Pr(AlSi)2 (mp-12856) | 0.0291 | 0.000 | 3 |
Li6Mn(FeO3)2 (mp-764386) | 0.6493 | 0.040 | 4 |
LiFeCuS2 (mp-755288) | 0.6479 | 0.262 | 4 |
Pm2O3 (mp-547622) | 0.3144 | 0.035 | 2 |
Pr2O3 (mp-2063) | 0.3079 | 0.026 | 2 |
Nd2O3 (mp-2763) | 0.3117 | 0.030 | 2 |
Ac2O3 (mp-11107) | 0.3125 | 0.000 | 2 |
Th2N3 (mp-1940) | 0.3169 | 0.118 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La Al Ge_d |
Final Energy/Atom-4.8117 eV |
Corrected Energy-24.0587 eV
Uncorrected energy = -24.0587 eV
Corrected energy = -24.0587 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)