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-1.663 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. |
Density5.26 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.008 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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
GaP (mp-2490) | <1 1 1> | <0 0 1> | 0.000 | 52.5 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 0.001 | 311.4 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 0.002 | 276.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.002 | 227.5 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 0.002 | 276.8 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.003 | 227.5 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 0.003 | 52.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 0.003 | 227.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 0.003 | 227.5 |
GaP (mp-2490) | <1 0 0> | <1 1 0> | 0.004 | 59.9 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.005 | 227.5 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | 0.005 | 173.0 |
BN (mp-984) | <1 1 1> | <1 1 0> | 0.006 | 239.7 |
CaF2 (mp-2741) | <1 0 0> | <1 1 0> | 0.006 | 59.9 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 0.007 | 207.6 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.007 | 122.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 0.007 | 276.8 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 0.008 | 242.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.008 | 242.2 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 1> | 0.008 | 187.3 |
C (mp-48) | <1 1 1> | <1 0 1> | 0.008 | 271.4 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 0> | 0.008 | 311.4 |
Au (mp-81) | <1 1 0> | <1 0 0> | 0.008 | 242.2 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 0.009 | 227.5 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 0.010 | 207.6 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 0.010 | 69.2 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 0.011 | 276.8 |
TiO2 (mp-390) | <1 0 1> | <1 0 0> | 0.011 | 242.2 |
MgO (mp-1265) | <1 1 0> | <1 1 1> | 0.011 | 312.2 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 0> | 0.011 | 179.8 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.012 | 242.2 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 0.014 | 311.4 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 0.015 | 193.9 |
CaCO3 (mp-3953) | <1 1 1> | <1 0 1> | 0.015 | 155.1 |
GaSb (mp-1156) | <1 1 0> | <1 0 0> | 0.016 | 276.8 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 0.016 | 242.2 |
Si (mp-149) | <1 0 0> | <1 1 0> | 0.016 | 59.9 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 0.017 | 59.9 |
Ge (mp-32) | <1 0 0> | <1 1 0> | 0.018 | 299.7 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 1> | 0.018 | 124.9 |
ZnO (mp-2133) | <1 1 0> | <1 0 0> | 0.018 | 207.6 |
YAlO3 (mp-3792) | <0 0 1> | <1 1 1> | 0.019 | 249.8 |
SiC (mp-7631) | <1 0 0> | <1 1 0> | 0.020 | 239.7 |
WS2 (mp-224) | <0 0 1> | <1 0 1> | 0.020 | 193.9 |
MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 0.020 | 193.9 |
CdSe (mp-2691) | <1 1 0> | <1 0 0> | 0.021 | 276.8 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 0.022 | 69.2 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.022 | 207.6 |
C (mp-48) | <1 1 0> | <1 1 0> | 0.023 | 239.7 |
NdGaO3 (mp-3196) | <1 1 0> | <1 1 0> | 0.023 | 59.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
25 | 5 | 0 | -1 | 0 | 0 |
5 | 25 | 0 | 1 | 0 | 0 |
0 | 0 | 2 | 0 | 0 | 0 |
-1 | 1 | 0 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | -1 |
0 | 0 | 0 | 0 | -1 | 10 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
46 | -11.6 | -6 | 115.1 | 0 | 0 |
-11.6 | 46 | -6 | -115.1 | 0 | 0 |
-6 | -6 | 510.2 | 0 | 0 | 0 |
115.1 | -115.1 | 0 | 3517.6 | 0 | 0 |
0 | 0 | 0 | 0 | 3517.6 | 230.1 |
0 | 0 | 0 | 0 | 230.1 | 115.2 |
Shear Modulus GV5 GPa |
Bulk Modulus KV7 GPa |
Shear Modulus GR1 GPa |
Bulk Modulus KR2 GPa |
Shear Modulus GVRH3 GPa |
Bulk Modulus KVRH4 GPa |
Elastic Anisotropy39.21 |
Poisson's Ratio0.23 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2UBr6 (mp-675438) | 0.0901 | 0.001 | 3 |
CdIBr (mp-1025115) | 0.1692 | 0.019 | 3 |
BiTeCl (mp-28944) | 0.1827 | 0.000 | 3 |
Li2UBr6 (mp-531472) | 0.1319 | 0.000 | 3 |
Li2UI6 (mp-570813) | 0.2157 | 0.000 | 3 |
LiV2OF5 (mp-765048) | 0.6955 | 0.176 | 4 |
Ta2CrNO5 (mp-782717) | 0.6862 | 0.068 | 4 |
SrLa6OsI12 (mp-567419) | 0.6272 | 0.000 | 4 |
NaLa6OsI12 (mp-569905) | 0.5127 | 0.000 | 4 |
LiMnFeF6 (mp-566418) | 0.6905 | 0.000 | 4 |
CdI2 (mp-573608) | 0.0492 | 0.008 | 2 |
CdI2 (mp-567296) | 0.0522 | 0.002 | 2 |
CdI2 (mp-567359) | 0.0556 | 0.001 | 2 |
CdI2 (mp-568233) | 0.0364 | 0.008 | 2 |
CoI2 (mp-569610) | 0.0478 | 0.003 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Yb_2 I |
Final Energy/Atom-3.1919 eV |
Corrected Energy-9.5757 eV
-9.5757 eV = -9.5757 eV (uncorrected energy)
|
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)