Final Magnetic Moment0.028 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-0.248 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. |
Density10.40 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 |
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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
WS2 (mp-224) | <1 0 0> | <1 0 1> | 0.014 | 135.9 |
Mg (mp-153) | <1 0 1> | <1 0 1> | 0.018 | 169.9 |
CdSe (mp-2691) | <1 1 0> | <1 0 1> | 0.019 | 271.9 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 0.022 | 226.0 |
GdScO3 (mp-5690) | <1 1 1> | <0 0 1> | 0.022 | 286.3 |
ZnTe (mp-2176) | <1 1 0> | <1 0 1> | 0.024 | 271.9 |
TbScO3 (mp-31119) | <0 1 1> | <1 1 0> | 0.025 | 215.4 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 0.030 | 195.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.033 | 120.5 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 0.034 | 30.1 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 0.035 | 271.9 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 0.038 | 43.1 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 0.045 | 305.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 0.047 | 215.4 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.052 | 43.1 |
Si (mp-149) | <1 0 0> | <0 0 1> | 0.052 | 30.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 0.059 | 30.1 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 0.063 | 165.7 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.065 | 86.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 0.066 | 331.5 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 0.067 | 135.6 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 0.079 | 43.1 |
TbScO3 (mp-31119) | <1 1 1> | <0 0 1> | 0.079 | 286.3 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 0.085 | 30.1 |
CaCO3 (mp-3953) | <1 1 0> | <0 0 1> | 0.086 | 150.7 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 0.087 | 331.5 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 0.098 | 241.1 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.100 | 172.3 |
CaF2 (mp-2741) | <1 1 1> | <1 0 0> | 0.113 | 213.2 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 0.127 | 129.2 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 0.129 | 226.0 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 0.136 | 169.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 0.138 | 237.9 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 0.138 | 169.9 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.139 | 195.9 |
Au (mp-81) | <1 1 1> | <1 0 1> | 0.146 | 271.9 |
NdGaO3 (mp-3196) | <1 1 1> | <1 0 1> | 0.150 | 68.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 0.151 | 316.4 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 1> | 0.158 | 305.8 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 0.173 | 271.9 |
C (mp-48) | <1 0 0> | <1 0 1> | 0.176 | 135.9 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 0.176 | 286.3 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 0.177 | 271.2 |
C (mp-66) | <1 1 1> | <1 0 1> | 0.183 | 305.8 |
ZrO2 (mp-2858) | <1 0 0> | <1 1 0> | 0.184 | 86.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 0.188 | 75.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 0.189 | 195.9 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 0> | 0.193 | 215.4 |
GaP (mp-2490) | <1 1 1> | <1 0 0> | 0.193 | 213.2 |
MoSe2 (mp-1634) | <1 1 1> | <1 0 1> | 0.194 | 271.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
231 | 164 | 138 | 0 | 0 | 0 |
164 | 231 | 138 | 0 | 0 | 0 |
138 | 138 | 256 | 0 | 0 | 0 |
0 | 0 | 0 | 107 | 0 | 0 |
0 | 0 | 0 | 0 | 107 | 0 |
0 | 0 | 0 | 0 | 0 | 118 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9.5 | -5.5 | -2.2 | 0 | 0 | 0 |
-5.5 | 9.5 | -2.2 | 0 | 0 | 0 |
-2.2 | -2.2 | 6.3 | 0 | 0 | 0 |
0 | 0 | 0 | 9.4 | 0 | 0 |
0 | 0 | 0 | 0 | 9.4 | 0 |
0 | 0 | 0 | 0 | 0 | 8.4 |
Shear Modulus GV85 GPa |
Bulk Modulus KV178 GPa |
Shear Modulus GR67 GPa |
Bulk Modulus KR178 GPa |
Shear Modulus GVRH76 GPa |
Bulk Modulus KVRH178 GPa |
Elastic Anisotropy1.29 |
Poisson's Ratio0.31 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.0808 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0417 | 0.000 | 3 |
LiCa6Ge (mp-12609) | 0.0319 | 0.180 | 3 |
GaFeNi2 (mp-1065359) | 0.0357 | 0.066 | 3 |
GaCo2Ni (mp-1018060) | 0.0269 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.1992 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3465 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3895 | 0.193 | 4 |
K3Hg (mp-983365) | 0.0014 | 0.068 | 2 |
Ce3Dy (mp-985557) | 0.0001 | 0.095 | 2 |
Sr3Lu (mp-972300) | 0.0055 | 0.242 | 2 |
NaPd3 (mp-976971) | 0.0001 | 0.005 | 2 |
FeNi (mp-2213) | 0.0028 | 0.000 | 2 |
Sc (mp-36) | 0.0285 | 0.049 | 1 |
Sm (mp-21377) | 0.0305 | 0.010 | 1 |
Hg (mp-753304) | 0.0281 | 0.012 | 1 |
Th (mp-37) | 0.0254 | 0.000 | 1 |
Dy (mp-10750) | 0.0292 | 0.021 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: V_pv Pd |
Final Energy/Atom-6.4014 eV |
Corrected Energy-25.6057 eV
-25.6057 eV = -25.6057 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)