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-0.489 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. |
Density7.85 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 ClassificationTI*
|
SubclassificationSEBR†
|
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] |
---|---|---|---|---|
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.000 | 146.3 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.012 | 146.3 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 0.015 | 109.2 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 0.017 | 146.3 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 1> | 0.025 | 190.4 |
TiO2 (mp-390) | <1 1 1> | <0 0 1> | 0.028 | 270.0 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.036 | 90.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.037 | 360.1 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 0.044 | 56.3 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 0.044 | 281.3 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 1> | 0.045 | 266.6 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 0.046 | 254.7 |
MoS2 (mp-1434) | <1 0 1> | <1 1 0> | 0.066 | 205.9 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 0.068 | 281.3 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 0.069 | 181.9 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 1> | 0.077 | 114.3 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 0.079 | 326.3 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.080 | 101.3 |
SiC (mp-11714) | <1 1 0> | <1 0 0> | 0.083 | 109.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 0.085 | 202.5 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 1 0> | 0.097 | 154.4 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 0.099 | 112.5 |
WSe2 (mp-1821) | <1 0 0> | <0 0 1> | 0.101 | 101.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 1> | 0.105 | 316.1 |
Si (mp-149) | <1 1 0> | <1 0 0> | 0.110 | 254.7 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 0.115 | 254.7 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 0.133 | 258.8 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 0.134 | 236.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.143 | 180.0 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 0.145 | 254.7 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 0.146 | 181.9 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 0.148 | 181.9 |
CdWO4 (mp-19387) | <1 1 0> | <1 1 0> | 0.150 | 205.9 |
TbScO3 (mp-31119) | <1 1 0> | <1 1 1> | 0.151 | 316.1 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 1> | 0.154 | 38.1 |
WSe2 (mp-1821) | <0 0 1> | <1 0 1> | 0.155 | 38.1 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 0.160 | 145.6 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 0.161 | 326.3 |
GaTe (mp-542812) | <1 0 0> | <1 0 0> | 0.163 | 181.9 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 0.166 | 270.0 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 0.169 | 225.0 |
MoS2 (mp-1434) | <1 0 0> | <1 1 0> | 0.169 | 205.9 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 1> | 0.175 | 266.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 0.185 | 109.2 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 0.189 | 146.3 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.191 | 146.3 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 0.191 | 236.3 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.199 | 308.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.204 | 180.0 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 0.207 | 281.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
197 | 87 | 102 | 0 | 0 | 0 |
87 | 197 | 102 | 0 | 0 | 0 |
102 | 102 | 144 | 0 | 0 | 0 |
0 | 0 | 0 | 64 | 0 | 0 |
0 | 0 | 0 | 0 | 64 | 0 |
0 | 0 | 0 | 0 | 0 | 46 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.1 | -1 | -5.1 | 0 | 0 | 0 |
-1 | 8.1 | -5.1 | 0 | 0 | 0 |
-5.1 | -5.1 | 14.1 | 0 | 0 | 0 |
0 | 0 | 0 | 15.7 | 0 | 0 |
0 | 0 | 0 | 0 | 15.7 | 0 |
0 | 0 | 0 | 0 | 0 | 21.6 |
Shear Modulus GV51 GPa |
Bulk Modulus KV124 GPa |
Shear Modulus GR46 GPa |
Bulk Modulus KR122 GPa |
Shear Modulus GVRH49 GPa |
Bulk Modulus KVRH123 GPa |
Elastic Anisotropy0.56 |
Poisson's Ratio0.33 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2CuGe (mp-676117) | 0.5927 | 0.008 | 3 |
NaLi5N2 (mp-29929) | 0.6746 | 0.247 | 3 |
Li3Si3Ag2 (mp-29165) | 0.6565 | 0.147 | 3 |
YHfMg6 (mp-1022697) | 0.6486 | 0.094 | 3 |
MnGaNi2 (mp-604537) | 0.5571 | 0.029 | 3 |
Sm2Mg (mp-979028) | 0.3633 | 0.017 | 2 |
Pm2Mg (mp-977264) | 0.3536 | 0.019 | 2 |
Ac2Mg (mp-985286) | 0.3491 | 0.033 | 2 |
Ti2Rh (mp-1018124) | 0.2500 | 0.000 | 2 |
Hf2Pd (mp-11454) | 0.1794 | 0.000 | 2 |
Be (mp-20) | 0.6697 | 0.096 | 1 |
Cs (mp-1) | 0.6860 | 0.039 | 1 |
Sb (mp-7761) | 0.6907 | 0.239 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv Pd |
Final Energy/Atom-7.9131 eV |
Corrected Energy-23.7394 eV
-23.7394 eV = -23.7394 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)