Final Magnetic Moment0.002 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-0.178 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. |
Density9.95 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 MauguinP4/mmm [123] |
Hall-P 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
|
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] |
---|---|---|---|---|
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 0.005 | 121.9 |
Ge (mp-32) | <1 1 0> | <1 1 1> | 0.005 | 141.1 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 1> | 0.006 | 211.9 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 0.006 | 262.6 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 0.010 | 211.3 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 0.011 | 295.8 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 1> | 0.017 | 282.3 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 0.020 | 121.9 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 0.038 | 121.9 |
BN (mp-984) | <1 1 0> | <1 1 0> | 0.049 | 134.5 |
GaAs (mp-2534) | <1 1 0> | <1 1 1> | 0.049 | 141.1 |
ZrO2 (mp-2858) | <1 1 0> | <1 1 0> | 0.060 | 119.5 |
Ni (mp-23) | <1 1 1> | <1 1 0> | 0.068 | 149.4 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 0.070 | 200.7 |
GaTe (mp-542812) | <0 1 0> | <1 0 0> | 0.071 | 190.2 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 0.071 | 200.7 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 0.074 | 197.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 0.077 | 121.9 |
WS2 (mp-224) | <1 1 0> | <0 0 1> | 0.080 | 234.5 |
Si (mp-149) | <1 1 1> | <1 0 1> | 0.081 | 155.4 |
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 0.081 | 155.4 |
KP(HO2)2 (mp-23959) | <1 1 0> | <1 0 0> | 0.082 | 137.3 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 0.085 | 121.9 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 0.085 | 285.3 |
Al2O3 (mp-1143) | <1 0 0> | <1 1 0> | 0.088 | 313.8 |
Al2O3 (mp-1143) | <1 1 1> | <1 0 0> | 0.096 | 221.9 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 0.096 | 88.2 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 0.098 | 46.9 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 0.098 | 93.8 |
ZnSe (mp-1190) | <1 1 0> | <1 1 1> | 0.100 | 141.1 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 0.106 | 95.1 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 0.108 | 299.9 |
Fe2O3 (mp-24972) | <1 0 0> | <1 0 0> | 0.114 | 211.3 |
C (mp-48) | <1 0 1> | <1 1 1> | 0.131 | 141.1 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 0.135 | 178.2 |
Au (mp-81) | <1 1 1> | <1 1 1> | 0.142 | 299.9 |
TiO2 (mp-390) | <1 1 1> | <1 1 0> | 0.145 | 268.9 |
CaCO3 (mp-3953) | <1 0 0> | <1 0 0> | 0.150 | 264.1 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 0.152 | 221.9 |
WS2 (mp-224) | <1 1 1> | <1 1 0> | 0.154 | 313.8 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.162 | 65.7 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 0.166 | 134.5 |
MoSe2 (mp-1634) | <1 1 0> | <1 0 0> | 0.176 | 264.1 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.178 | 65.7 |
CaCO3 (mp-3953) | <1 1 0> | <1 1 0> | 0.178 | 149.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.183 | 168.8 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 0.184 | 95.1 |
C (mp-48) | <1 1 0> | <1 1 0> | 0.184 | 134.5 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 0.194 | 264.1 |
TeO2 (mp-2125) | <0 1 1> | <1 0 1> | 0.194 | 226.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
308 | 207 | 196 | 0 | 0 | 0 |
207 | 308 | 196 | 0 | 0 | 0 |
196 | 196 | 319 | 0 | 0 | 0 |
0 | 0 | 0 | 49 | 0 | 0 |
0 | 0 | 0 | 0 | 49 | 0 |
0 | 0 | 0 | 0 | 0 | 55 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.8 | -3.1 | -2.2 | 0 | 0 | 0 |
-3.1 | 6.8 | -2.2 | 0 | 0 | 0 |
-2.2 | -2.2 | 5.9 | 0 | 0 | 0 |
0 | 0 | 0 | 20.3 | 0 | 0 |
0 | 0 | 0 | 0 | 20.3 | 0 |
0 | 0 | 0 | 0 | 0 | 18.1 |
Shear Modulus GV53 GPa |
Bulk Modulus KV237 GPa |
Shear Modulus GR53 GPa |
Bulk Modulus KR237 GPa |
Shear Modulus GVRH53 GPa |
Bulk Modulus KVRH237 GPa |
Elastic Anisotropy0.04 |
Poisson's Ratio0.40 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2CuGe (mp-676117) | 0.4309 | 0.008 | 3 |
YHfMg6 (mp-1022697) | 0.2657 | 0.094 | 3 |
FeSnRh2 (mp-1018062) | 0.6585 | 0.000 | 3 |
Na3Pt (mp-982871) | 0.0554 | 0.083 | 2 |
Yb3Os (mp-980021) | 0.0332 | 0.240 | 2 |
Ru3Cl (mp-974467) | 0.0295 | 1.142 | 2 |
EuIn (mp-1058490) | 0.0665 | 0.000 | 2 |
MnPd (mp-238) | 0.0703 | 0.002 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv Ru_pv |
Final Energy/Atom-9.8662 eV |
Corrected Energy-19.7323 eV
-19.7323 eV = -19.7323 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)