Final Magnetic Moment0.003 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-0.619 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. |
Density8.90 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 ClassificationTI*
|
SubclassificationNLC†
|
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> | 0.000 | 273.9 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 0.002 | 54.8 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.003 | 98.6 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 0.006 | 43.8 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 0.010 | 152.3 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 0.010 | 87.7 |
CdSe (mp-2691) | <1 1 1> | <1 0 0> | 0.012 | 266.5 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.012 | 142.5 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 0.013 | 43.8 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 0.014 | 273.9 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 0.020 | 266.5 |
MoSe2 (mp-1634) | <1 0 1> | <0 0 1> | 0.021 | 208.2 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 0.021 | 87.7 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.026 | 21.9 |
GaSb (mp-1156) | <1 1 1> | <1 0 0> | 0.026 | 266.5 |
ZnTe (mp-2176) | <1 1 1> | <1 0 0> | 0.028 | 266.5 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 0.039 | 266.5 |
ZnO (mp-2133) | <1 0 1> | <1 0 1> | 0.039 | 39.6 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 0.043 | 190.3 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 0.044 | 38.1 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 0.045 | 38.1 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 0.047 | 54.8 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 0.050 | 190.3 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.051 | 87.7 |
PbSe (mp-2201) | <1 1 1> | <1 0 0> | 0.055 | 266.5 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 0.056 | 263.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.061 | 87.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 0.076 | 252.0 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 0.083 | 153.4 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.084 | 175.3 |
TiO2 (mp-390) | <1 1 0> | <0 0 1> | 0.084 | 263.0 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.085 | 43.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.086 | 266.5 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 0.091 | 241.1 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.091 | 175.3 |
Al (mp-134) | <1 1 1> | <1 0 0> | 0.094 | 114.2 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 1> | 0.097 | 277.3 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 0 0> | 0.104 | 190.3 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 0.111 | 114.2 |
C (mp-66) | <1 1 0> | <1 0 1> | 0.114 | 198.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 0.119 | 142.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 0.122 | 114.2 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 0.122 | 273.9 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.125 | 142.5 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 0.127 | 142.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 0.127 | 190.3 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 0.142 | 21.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.143 | 87.7 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 0.145 | 152.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 0.149 | 152.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
191 | 170 | 122 | 0 | 0 | 0 |
170 | 191 | 122 | 0 | 0 | 0 |
122 | 122 | 246 | 0 | 0 | 0 |
0 | 0 | 0 | 59 | 0 | 0 |
0 | 0 | 0 | 0 | 59 | 0 |
0 | 0 | 0 | 0 | 0 | 93 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
26.4 | -22.3 | -2.1 | 0 | 0 | 0 |
-22.3 | 26.4 | -2.1 | 0 | 0 | 0 |
-2.1 | -2.1 | 6.1 | 0 | 0 | 0 |
0 | 0 | 0 | 17 | 0 | 0 |
0 | 0 | 0 | 0 | 17 | 0 |
0 | 0 | 0 | 0 | 0 | 10.7 |
Shear Modulus GV56 GPa |
Bulk Modulus KV162 GPa |
Shear Modulus GR32 GPa |
Bulk Modulus KR162 GPa |
Shear Modulus GVRH44 GPa |
Bulk Modulus KVRH162 GPa |
Elastic Anisotropy3.95 |
Poisson's Ratio0.38 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiFeAs (mp-1008927) | 0.3270 | 0.296 | 3 |
AlAu2 (mp-1018179) | 0.3830 | 0.010 | 2 |
TiPd2 (mp-1018121) | 0.4170 | 0.001 | 2 |
MnAu2 (mp-11252) | 0.4004 | 0.000 | 2 |
Ti3Pd5 (mp-1080070) | 0.2801 | 0.319 | 2 |
Ti2Cu3 (mp-990243) | 0.4551 | 0.046 | 2 |
Rb (mp-639755) | 0.7456 | 0.016 | 1 |
Hg (mp-569289) | 0.7467 | 0.008 | 1 |
Sc (mp-1056366) | 0.7463 | 0.111 | 1 |
Ca (mp-1078638) | 0.7379 | 0.013 | 1 |
Sc (mp-1064244) | 0.7499 | 0.112 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Pd |
Final Energy/Atom-6.8151 eV |
Corrected Energy-54.5210 eV
-54.5210 eV = -54.5210 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)