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 / Atom0.027 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.027 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. |
Density15.74 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPa |
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 |
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 | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 53.2 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 216.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 77.3 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 263.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 77.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 62.7 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 159.2 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 139.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 200.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 30.9 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 125.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 154.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 139.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 139.3 |
SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 47.1 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 258.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 77.3 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 175.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 139.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 188.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 77.3 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 276.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 77.3 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 17.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 50.2 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 37.6 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 88.7 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 94.1 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 87.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 139.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 188.2 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 337.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 15.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 87.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 139.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 94.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 88.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 53.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 188.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 112.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 61.8 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 288.5 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 100.4 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 200.9 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 188.2 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 199.0 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 106.4 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 117.6 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 258.7 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 258.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
213 | 40 | 40 | 0 | 0 | 0 |
40 | 118 | 128 | 0 | 0 | 0 |
40 | 128 | 118 | 0 | 0 | 0 |
0 | 0 | 0 | 41 | 0 | 0 |
0 | 0 | 0 | 0 | 61 | 0 |
0 | 0 | 0 | 0 | 0 | 61 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5 | -0.8 | -0.8 | 0 | 0 | 0 |
-0.8 | -46 | 50.3 | 0 | 0 | 0 |
-0.8 | 50.3 | -46 | 0 | 0 | 0 |
0 | 0 | 0 | 24.6 | 0 | 0 |
0 | 0 | 0 | 0 | 16.4 | 0 |
0 | 0 | 0 | 0 | 0 | 16.4 |
Shear Modulus GV49 GPa |
Bulk Modulus KV96 GPa |
Shear Modulus GR-40 GPa |
Bulk Modulus KR96 GPa |
Shear Modulus GVRH4 GPa |
Bulk Modulus KVRH96 GPa |
Elastic Anisotropy-10.99 |
Poisson's Ratio0.48 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LaSb2Au (mp-675224) | 0.1859 | 0.286 | 3 |
TbAu2 (mp-570179) | 0.0490 | 0.000 | 2 |
YAu2 (mp-1018113) | 0.0560 | 0.000 | 2 |
PrBi (mp-1001605) | 0.0119 | 0.174 | 2 |
ReC2 (mp-1008806) | 0.0344 | 1.529 | 2 |
Si2W (mp-1620) | 0.0611 | 0.000 | 2 |
Si (mp-1056579) | 0.1855 | 0.484 | 1 |
Sc (mp-601273) | 0.2556 | 0.128 | 1 |
Cu (mp-1059259) | 0.5151 | 0.144 | 1 |
Pr (mp-1056311) | 0.4216 | 0.096 | 1 |
Sn (mp-55) | 0.3076 | 0.047 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pa |
Final Energy/Atom-9.4872 eV |
Corrected Energy-9.4872 eV
-9.4872 eV = -9.4872 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)