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-0.580 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. |
Density11.47 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 MauguinI4/mmm [139] |
Hall-I 4 2 |
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Mg (mp-153) | <1 1 0> | <1 0 1> | 0.001 | 58.0 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.001 | 110.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 0.002 | 84.5 |
C (mp-48) | <0 0 1> | <1 1 0> | 0.003 | 21.1 |
ZnO (mp-2133) | <0 0 1> | <1 1 0> | 0.004 | 84.5 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 0.004 | 61.3 |
Fe2O3 (mp-24972) | <1 1 1> | <1 0 1> | 0.005 | 251.2 |
Al (mp-134) | <1 1 1> | <1 1 0> | 0.007 | 84.5 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 0.007 | 96.6 |
TiO2 (mp-2657) | <1 0 1> | <1 0 1> | 0.008 | 77.3 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.008 | 12.3 |
BaF2 (mp-1029) | <1 1 1> | <1 1 0> | 0.008 | 274.6 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 0.009 | 110.3 |
C (mp-48) | <1 1 1> | <1 0 0> | 0.011 | 134.4 |
ZrO2 (mp-2858) | <0 1 1> | <1 1 0> | 0.014 | 274.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 0.014 | 170.9 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 0.017 | 208.4 |
TiO2 (mp-2657) | <1 1 1> | <1 1 1> | 0.021 | 146.5 |
CdWO4 (mp-19387) | <1 1 1> | <1 0 1> | 0.021 | 154.6 |
Al (mp-134) | <1 1 0> | <1 0 0> | 0.022 | 209.1 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 0.023 | 61.3 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.027 | 269.6 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 0.029 | 122.1 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 0.029 | 58.0 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 0.030 | 61.3 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 0.030 | 149.3 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 0.031 | 110.3 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 0.037 | 122.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.038 | 159.3 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 0.038 | 96.6 |
Mg (mp-153) | <1 1 1> | <1 1 1> | 0.040 | 122.1 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 0.040 | 58.0 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 1> | 0.040 | 135.2 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.041 | 84.5 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 1> | 0.043 | 251.2 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.044 | 110.3 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <0 0 1> | 0.047 | 159.3 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 1> | 0.047 | 96.6 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.047 | 110.3 |
MoSe2 (mp-1634) | <1 1 1> | <0 0 1> | 0.048 | 269.6 |
WS2 (mp-224) | <1 1 1> | <1 0 0> | 0.049 | 239.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 0.049 | 44.8 |
C (mp-48) | <1 1 0> | <1 0 0> | 0.049 | 134.4 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 0.051 | 208.4 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 1> | 0.051 | 289.8 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.052 | 179.2 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 0.052 | 61.3 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.059 | 179.2 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 0.061 | 313.6 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 0.062 | 122.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
246 | 101 | 120 | 0 | 0 | 0 |
101 | 246 | 120 | 0 | 0 | 0 |
120 | 120 | 178 | 0 | 0 | 0 |
0 | 0 | 0 | 43 | 0 | 0 |
0 | 0 | 0 | 0 | 43 | 0 |
0 | 0 | 0 | 0 | 0 | 10 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.1 | -0.7 | -3.7 | 0 | 0 | 0 |
-0.7 | 6.1 | -3.7 | 0 | 0 | 0 |
-3.7 | -3.7 | 10.6 | 0 | 0 | 0 |
0 | 0 | 0 | 23.4 | 0 | 0 |
0 | 0 | 0 | 0 | 23.4 | 0 |
0 | 0 | 0 | 0 | 0 | 101.5 |
Shear Modulus GV41 GPa |
Bulk Modulus KV150 GPa |
Shear Modulus GR26 GPa |
Bulk Modulus KR148 GPa |
Shear Modulus GVRH34 GPa |
Bulk Modulus KVRH149 GPa |
Elastic Anisotropy2.78 |
Poisson's Ratio0.40 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NaYbF4 (mp-676247) | 0.3703 | 0.000 | 3 |
TbPrO4 (mp-769938) | 0.7367 | 0.133 | 3 |
TbCeO4 (mp-756106) | 0.6307 | 0.068 | 3 |
TbCeO4 (mp-753726) | 0.5073 | 0.074 | 3 |
LaHO (mp-28255) | 0.6917 | 0.000 | 3 |
ZrH2 (mp-24286) | 0.1739 | 0.000 | 2 |
TiH2 (mp-24726) | 0.5092 | 0.000 | 2 |
ThH2 (mp-24291) | 0.0485 | 0.000 | 2 |
NdO2 (mp-1077718) | 0.0818 | 0.081 | 2 |
CaO2 (mp-1095665) | 0.7164 | 0.354 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hf_pv H |
Final Energy/Atom-6.0589 eV |
Corrected Energy-18.1766 eV
-18.1766 eV = -18.1766 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)