Final Magnetic Moment0.005 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-0.880 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. |
Density14.87 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 |
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> | <0 0 1> | 124.9 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 1> | 247.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 41.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 152.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 194.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 124.9 |
CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 247.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 166.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 83.3 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 142.8 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 124.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 109.2 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 235.6 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 142.8 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 0> | 238.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 124.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 124.9 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 190.4 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 198.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 180.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 333.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 69.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 235.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 168.3 |
BaF2 (mp-1029) | <1 1 1> | <1 1 0> | 142.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 124.9 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 201.9 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 249.8 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 263.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 249.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 291.4 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 168.3 |
KCl (mp-23193) | <1 1 1> | <1 1 0> | 142.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 346.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 109.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 109.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 69.4 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 333.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 302.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 109.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 111.0 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 201.9 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 319.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 69.4 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 302.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 346.9 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 0> | 47.6 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 222.0 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 235.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 111.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
131 | 87 | 77 | 0 | 0 | 0 |
87 | 131 | 77 | 0 | 0 | 0 |
77 | 77 | 199 | 0 | 0 | 0 |
0 | 0 | 0 | 35 | 0 | 0 |
0 | 0 | 0 | 0 | 35 | 0 |
0 | 0 | 0 | 0 | 0 | 70 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
14.8 | -8.5 | -2.4 | 0 | 0 | 0 |
-8.5 | 14.8 | -2.4 | 0 | 0 | 0 |
-2.4 | -2.4 | 6.9 | 0 | 0 | 0 |
0 | 0 | 0 | 28.2 | 0 | 0 |
0 | 0 | 0 | 0 | 28.2 | 0 |
0 | 0 | 0 | 0 | 0 | 14.3 |
Shear Modulus GV43 GPa |
Bulk Modulus KV105 GPa |
Shear Modulus GR36 GPa |
Bulk Modulus KR102 GPa |
Shear Modulus GVRH40 GPa |
Bulk Modulus KVRH104 GPa |
Elastic Anisotropy0.88 |
Poisson's Ratio0.33 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LaSb2Au (mp-675224) | 0.1792 | 0.286 | 3 |
HoAu2 (mp-990) | 0.0230 | 0.000 | 2 |
TmAu2 (mp-560) | 0.0163 | 0.000 | 2 |
YAu2 (mp-1018113) | 0.0219 | 0.000 | 2 |
Si2W (mp-1620) | 0.0192 | 0.000 | 2 |
YbAu2 (mp-1668) | 0.0154 | 0.000 | 2 |
Si (mp-1056579) | 0.1885 | 0.486 | 1 |
Sc (mp-601273) | 0.2525 | 0.128 | 1 |
Pa (mp-62) | 0.0742 | 0.027 | 1 |
Pr (mp-1056311) | 0.4375 | 0.086 | 1 |
Sn (mp-55) | 0.3256 | 0.063 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Er_3 Au |
Final Energy/Atom-4.5854 eV |
Corrected Energy-13.7563 eV
-13.7563 eV = -13.7563 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)