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-4.487 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. |
Density7.54 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap6.733 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 MauguinP42/mnm [136] |
Hall-P 4n 2n |
Point Group4/mmm |
Crystal Systemtetragonal |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 224.1 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 162.8 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 32.0 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 288.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 54.3 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 192.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 237.7 |
CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 330.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 132.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 204.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 235.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 132.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 320.1 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 289.4 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 110.3 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 144.7 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 358.1 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 51.2 |
CdS (mp-672) | <1 1 1> | <1 1 1> | 257.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 160.0 |
BaF2 (mp-1029) | <1 1 0> | <1 1 1> | 110.3 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 271.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 132.0 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 72.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 211.3 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 253.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 132.0 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 224.1 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 144.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 64.0 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 54.3 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 179.0 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 96.0 |
Te2W (mp-22693) | <1 0 1> | <1 0 1> | 96.0 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 108.5 |
Te2W (mp-22693) | <1 1 1> | <1 0 0> | 235.1 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 183.8 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 51.2 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 220.6 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 204.6 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 64.0 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 253.2 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 90.4 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 110.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 288.1 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 325.5 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 211.3 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 160.0 |
KCl (mp-23193) | <1 1 0> | <1 1 1> | 110.3 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 271.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
159 | 63 | 63 | 0 | 0 | 0 |
63 | 91 | 76 | 0 | 0 | 0 |
63 | 76 | 91 | 0 | 0 | 0 |
0 | 0 | 0 | 77 | 0 | 0 |
0 | 0 | 0 | 0 | 29 | 0 |
0 | 0 | 0 | 0 | 0 | 29 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.9 | -3.4 | -3.4 | 0 | 0 | 0 |
-3.4 | 37.2 | -28.7 | 0 | 0 | 0 |
-3.4 | -28.7 | 37.2 | 0 | 0 | 0 |
0 | 0 | 0 | 13 | 0 | 0 |
0 | 0 | 0 | 0 | 34.1 | 0 |
0 | 0 | 0 | 0 | 0 | 34.1 |
Shear Modulus GV36 GPa |
Bulk Modulus KV83 GPa |
Shear Modulus GR21 GPa |
Bulk Modulus KR80 GPa |
Shear Modulus GVRH29 GPa |
Bulk Modulus KVRH81 GPa |
Elastic Anisotropy3.76 |
Poisson's Ratio0.34 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SbRhO4 (mp-675025) | 0.0714 | 0.031 | 3 |
CrIrO4 (mp-769670) | 0.1149 | 0.000 | 3 |
Mo(RhO3)2 (mp-25070) | 0.0815 | 0.000 | 3 |
CrSbO4 (mp-690095) | 0.1114 | 0.000 | 3 |
CrSbO4 (mp-33857) | 0.0891 | 0.000 | 3 |
Ta2CrNO5 (mp-782717) | 0.2905 | 0.068 | 4 |
LiFe3(OF3)2 (mp-779990) | 0.2699 | 0.005 | 4 |
LiV3(OF3)2 (mp-868491) | 0.2196 | 0.000 | 4 |
LiCo3(OF3)2 (mp-850982) | 0.2347 | 0.022 | 4 |
Ta2CrNO5 (mp-849504) | 0.2923 | 0.065 | 4 |
VF2 (mp-555934) | 0.0653 | 0.000 | 2 |
RhO2 (mp-725) | 0.0288 | 0.000 | 2 |
Te2Ir (mp-10845) | 0.0273 | 0.292 | 2 |
PbO2 (mp-20725) | 0.0439 | 0.000 | 2 |
RuO2 (mp-825) | 0.0469 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Yb_2 F |
Final Energy/Atom-5.9468 eV |
Corrected Energy-35.6810 eV
-35.6810 eV = -35.6810 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)