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-0.630 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density9.20 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTiPd2 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 138.5 |
C (mp-48) | <1 0 0> | <1 1 1> | 210.3 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 127.8 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 213.0 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 122.7 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 162.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 191.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 287.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 266.3 |
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 245.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 138.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 92.1 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 287.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 191.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 162.8 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 86.3 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 143.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 42.6 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 213.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 181.1 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 162.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 138.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 92.1 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 287.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 81.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 92.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 223.7 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 138.5 |
C (mp-48) | <1 0 1> | <0 0 1> | 159.8 |
C (mp-48) | <1 1 0> | <1 0 1> | 276.2 |
C (mp-48) | <1 1 1> | <0 0 1> | 234.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 234.3 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 153.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 138.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 115.1 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 223.7 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 298.2 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 223.7 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 122.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 191.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 202.4 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 255.6 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 266.3 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 1> | 153.4 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 287.6 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 57.6 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 1> | 214.8 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 255.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 42.6 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 61.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
125 | 183 | 109 | 0 | 0 | 0 |
183 | 125 | 109 | 0 | 0 | 0 |
109 | 109 | 204 | 0 | 0 | 0 |
0 | 0 | 0 | 74 | 0 | 0 |
0 | 0 | 0 | 0 | 74 | 0 |
0 | 0 | 0 | 0 | 0 | 100 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-5.9 | 11.2 | -2.8 | 0 | 0 | 0 |
11.2 | -5.9 | -2.8 | 0 | 0 | 0 |
-2.8 | -2.8 | 7.9 | 0 | 0 | 0 |
0 | 0 | 0 | 13.5 | 0 | 0 |
0 | 0 | 0 | 0 | 13.5 | 0 |
0 | 0 | 0 | 0 | 0 | 10 |
Shear Modulus GV53 GPa |
Bulk Modulus KV140 GPa |
Shear Modulus GR206 GPa |
Bulk Modulus KR140 GPa |
Shear Modulus GVRH129 GPa |
Bulk Modulus KVRH140 GPa |
Elastic Anisotropy-3.71 |
Poisson's Ratio0.15 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiFeAs (mp-1008927) | 0.4695 | 0.296 | 3 |
Na5LiN2 (mp-568700) | 0.7205 | 0.478 | 3 |
Ti2Cu3 (mp-30599) | 0.2457 | 0.046 | 2 |
Al2Ru (mp-1009834) | 0.2015 | 0.033 | 2 |
AlAu2 (mp-1018179) | 0.0932 | 0.010 | 2 |
MnAu2 (mp-11252) | 0.3159 | 0.000 | 2 |
Ti2Cu3 (mp-990243) | 0.2100 | 0.046 | 2 |
Rb (mp-639755) | 0.7032 | 0.016 | 1 |
Hg (mp-569289) | 0.7161 | 0.008 | 1 |
Sc (mp-1056366) | 0.6881 | 0.110 | 1 |
Ca (mp-1078638) | 0.6640 | 0.019 | 1 |
Sc (mp-1064244) | 0.6272 | 0.112 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Pd |
Final Energy/Atom-6.7153 eV |
Corrected Energy-20.1460 eV
-20.1460 eV = -20.1460 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)