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 / Atom-0.605 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. |
Density5.81 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.286 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) | <1 0 0> | <0 0 1> | 287.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 111.2 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 125.8 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 343.1 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 137.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 205.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 123.2 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 220.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 150.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 289.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 68.5 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 220.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 342.3 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 283.1 |
BaF2 (mp-1029) | <1 1 1> | <1 1 0> | 283.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 164.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 82.2 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 133.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 123.2 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 205.9 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 251.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 246.5 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 232.8 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 266.9 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 235.1 |
KCl (mp-23193) | <1 1 1> | <1 1 0> | 283.1 |
KCl (mp-23193) | <1 0 0> | <1 1 1> | 171.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 220.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 289.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 342.3 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 283.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 333.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 123.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 111.2 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 155.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 328.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 68.5 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 220.2 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 289.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 68.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 157.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 342.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 301.2 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 246.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 109.5 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 232.8 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 54.8 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 182.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 342.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 68.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
178 | -5 | 79 | 0 | 0 | 0 |
-5 | 178 | 79 | 0 | 0 | 0 |
79 | 79 | 96 | 0 | 0 | 0 |
0 | 0 | 0 | 87 | 0 | 0 |
0 | 0 | 0 | 0 | 87 | 0 |
0 | 0 | 0 | 0 | 0 | 24 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
14.6 | 9.1 | -19.5 | 0 | 0 | 0 |
9.1 | 14.6 | -19.5 | 0 | 0 | 0 |
-19.5 | -19.5 | 42.5 | 0 | 0 | 0 |
0 | 0 | 0 | 11.5 | 0 | 0 |
0 | 0 | 0 | 0 | 11.5 | 0 |
0 | 0 | 0 | 0 | 0 | 42.5 |
Shear Modulus GV59 GPa |
Bulk Modulus KV84 GPa |
Shear Modulus GR25 GPa |
Bulk Modulus KR84 GPa |
Shear Modulus GVRH42 GPa |
Bulk Modulus KVRH84 GPa |
Elastic Anisotropy6.94 |
Poisson's Ratio0.29 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2CuGe (mp-676117) | 0.5755 | 0.008 | 3 |
YHfMg6 (mp-1022697) | 0.3600 | 0.094 | 3 |
FeSnRh2 (mp-1018062) | 0.4558 | 0.000 | 3 |
MnGaNi2 (mp-601285) | 0.5647 | 0.000 | 3 |
LaH3 (mp-973064) | 0.0222 | 0.003 | 2 |
YbOs3 (mp-980192) | 0.0330 | 0.634 | 2 |
Tm3V (mp-971833) | 0.0073 | 0.449 | 2 |
Hf2Hg (mp-1018154) | 0.0594 | 0.000 | 2 |
TiRh (mp-2583) | 0.1251 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pr_3 H |
Final Energy/Atom-4.2302 eV |
Corrected Energy-16.9209 eV
-16.9209 eV = -16.9209 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)