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-3.747 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. |
Density8.97 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.562 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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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> | 101.9 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 287.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 233.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 58.2 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 130.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 247.6 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 142.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 218.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 305.8 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 209.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 233.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 233.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 58.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 78.5 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 218.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 276.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 101.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 130.8 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 226.5 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 142.8 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 276.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 189.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 329.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 179.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 340.0 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 262.1 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 209.2 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 226.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 276.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 305.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 209.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 317.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 233.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 329.3 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 135.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 305.8 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 218.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 189.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 233.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 233.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 58.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 116.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 116.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 189.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 14.6 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 261.6 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 130.8 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 145.6 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 209.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 116.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
180 | 108 | 71 | 26 | 0 | 0 |
108 | 180 | 71 | -26 | 0 | 0 |
71 | 71 | 113 | 0 | 0 | 0 |
26 | -26 | 0 | 50 | 0 | 0 |
0 | 0 | 0 | 0 | 50 | 26 |
0 | 0 | 0 | 0 | 26 | 36 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
13.6 | -8.6 | -3.1 | -11.5 | 0 | 0 |
-8.6 | 13.6 | -3.1 | 11.5 | 0 | 0 |
-3.1 | -3.1 | 12.8 | 0 | 0 | 0 |
-11.5 | 11.5 | 0 | 32 | 0 | 0 |
0 | 0 | 0 | 0 | 32 | -23.1 |
0 | 0 | 0 | 0 | -23.1 | 44.4 |
Shear Modulus GV42 GPa |
Bulk Modulus KV108 GPa |
Shear Modulus GR28 GPa |
Bulk Modulus KR98 GPa |
Shear Modulus GVRH35 GPa |
Bulk Modulus KVRH103 GPa |
Elastic Anisotropy2.75 |
Poisson's Ratio0.35 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Zr(CuP)2 (mp-8219) | 0.1442 | 0.000 | 3 |
Sm(MgBi)2 (mp-1068021) | 0.0935 | 0.057 | 3 |
Sm(MgSb)2 (mp-1068052) | 0.1432 | 0.027 | 3 |
U(CuAs)2 (mp-1069723) | 0.1732 | 0.114 | 3 |
Li(NiS)2 (mp-755570) | 0.1667 | 0.072 | 3 |
Li6Mn(FeO3)2 (mp-764386) | 0.4405 | 0.040 | 4 |
LiFeCuS2 (mp-755288) | 0.4731 | 0.124 | 4 |
Sm2O3 (mp-10733) | 0.0681 | 0.062 | 2 |
Pr2O3 (mp-2063) | 0.0447 | 0.026 | 2 |
La2O3 (mp-1968) | 0.0467 | 0.024 | 2 |
Nd2O3 (mp-2763) | 0.0530 | 0.030 | 2 |
Th2N3 (mp-1940) | 0.0510 | 0.118 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ac O |
Final Energy/Atom-7.9427 eV |
Corrected Energy-41.8204 eV
-41.8204 eV = -39.7136 eV (uncorrected energy) - 2.1069 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)