Final Magnetic Moment0.001 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-0.451 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. |
Density6.91 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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
CdTe (mp-406) | <1 0 0> | <0 0 1> | 0.002 | 87.7 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 0.007 | 87.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 0.014 | 107.2 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.016 | 87.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 0.023 | 126.7 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 0.023 | 126.7 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 0.026 | 39.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 0.031 | 280.3 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 1> | 0.033 | 293.7 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 0.033 | 195.0 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 0.035 | 243.7 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 1> | 0.036 | 163.1 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | 0.038 | 273.0 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 0.051 | 273.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.052 | 31.1 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 0.053 | 228.4 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 0.054 | 39.0 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 0.056 | 243.7 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.058 | 87.7 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 1> | 0.064 | 228.4 |
TiO2 (mp-2657) | <1 1 1> | <1 1 0> | 0.065 | 88.1 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 0.066 | 136.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.066 | 68.2 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.073 | 156.0 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 0.074 | 218.0 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.075 | 29.2 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.079 | 48.7 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 0.083 | 39.0 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.086 | 156.0 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 0.091 | 218.0 |
GaTe (mp-542812) | <1 1 0> | <1 0 1> | 0.095 | 195.8 |
C (mp-48) | <1 0 0> | <1 0 0> | 0.097 | 155.7 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.098 | 175.5 |
LaF3 (mp-905) | <1 0 0> | <1 1 1> | 0.099 | 270.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.099 | 204.7 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 0.103 | 204.7 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <0 0 1> | 0.104 | 156.0 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 0.107 | 62.3 |
MgO (mp-1265) | <1 1 0> | <1 1 1> | 0.109 | 180.4 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 0.110 | 155.7 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 0.110 | 163.1 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.115 | 155.7 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 1> | 0.115 | 293.7 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 0.117 | 273.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.123 | 39.0 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 0.135 | 185.2 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 0.135 | 31.1 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 0.136 | 126.7 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 0.147 | 87.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.148 | 87.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
225 | 94 | 118 | 0 | 0 | 0 |
94 | 225 | 118 | 0 | 0 | 0 |
118 | 118 | 171 | 0 | 0 | 0 |
0 | 0 | 0 | 84 | 0 | 0 |
0 | 0 | 0 | 0 | 84 | 0 |
0 | 0 | 0 | 0 | 0 | 68 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7 | -0.6 | -4.5 | 0 | 0 | 0 |
-0.6 | 7 | -4.5 | 0 | 0 | 0 |
-4.5 | -4.5 | 12 | 0 | 0 | 0 |
0 | 0 | 0 | 11.9 | 0 | 0 |
0 | 0 | 0 | 0 | 11.9 | 0 |
0 | 0 | 0 | 0 | 0 | 14.7 |
Shear Modulus GV67 GPa |
Bulk Modulus KV143 GPa |
Shear Modulus GR58 GPa |
Bulk Modulus KR142 GPa |
Shear Modulus GVRH62 GPa |
Bulk Modulus KVRH142 GPa |
Elastic Anisotropy0.74 |
Poisson's Ratio0.31 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2CuGe (mp-676117) | 0.4816 | 0.008 | 3 |
Li3Si3Ag2 (mp-29165) | 0.4802 | 0.147 | 3 |
NaY2In (mp-635327) | 0.6050 | 0.496 | 3 |
EuAg2Sn (mp-865192) | 0.5661 | 0.016 | 3 |
GdCdPd2 (mp-866034) | 0.6023 | 1.289 | 3 |
VFeCoGe (mp-1063914) | 0.6600 | 0.000 | 4 |
TiFeCoAs (mp-998974) | 0.6600 | 0.236 | 4 |
TiGaFeCo (mp-998964) | 0.6600 | 0.000 | 4 |
TiFeCoSb (mp-998973) | 0.6600 | 0.186 | 4 |
TiFeCoSi (mp-998971) | 0.6600 | 0.029 | 4 |
Na3Au (mp-976765) | 0.0871 | 0.028 | 2 |
MgNi (mp-1018140) | 0.0936 | 0.046 | 2 |
Si3Os (mp-978508) | 0.1056 | 0.608 | 2 |
AlTc2 (mp-1018166) | 0.0572 | 0.000 | 2 |
AlRe2 (mp-10909) | 0.0910 | 0.000 | 2 |
Be (mp-20) | 0.4982 | 0.096 | 1 |
Cs (mp-1) | 0.5225 | 0.039 | 1 |
Hg (mp-1017981) | 0.6331 | 0.001 | 1 |
S (mp-1063988) | 0.6402 | 1.137 | 1 |
Sb (mp-7761) | 0.5317 | 0.239 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Pd |
Final Energy/Atom-7.4396 eV |
Corrected Energy-22.3189 eV
-22.3189 eV = -22.3189 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)