Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-0.333 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. |
Density9.94 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 |
sign indicates spin ↑ ↓
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 48.5 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 145.5 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 240.1 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 0> | 242.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 41.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 137.2 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 242.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 194.8 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 148.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 125.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 240.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 69.6 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 242.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 167.0 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 291.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 83.5 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 205.8 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 145.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 125.2 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 171.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 250.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 111.0 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 333.9 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 242.5 |
KCl (mp-23193) | <1 1 1> | <1 1 0> | 145.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 125.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 111.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 111.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 125.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 347.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 180.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 333.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 69.6 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 339.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 125.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 252.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 111.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 111.3 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 205.8 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 320.0 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 250.5 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 264.4 |
LiF (mp-1138) | <1 1 0> | <1 1 1> | 252.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 69.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 347.9 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 201.9 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 296.1 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 250.5 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 333.1 |
YVO4 (mp-19133) | <1 1 1> | <1 1 1> | 252.3 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZrAu2 (mp-1018103) | 0.0504 | 0.000 | 2 |
HoAg2 (mp-2120) | 0.0359 | 0.000 | 2 |
TmAg2 (mp-30359) | 0.0368 | 0.000 | 2 |
YAg2 (mp-999544) | 0.0676 | 0.000 | 2 |
ReSi2 (mp-12605) | 0.0498 | 0.130 | 2 |
LaSb2Au (mp-675224) | 0.6057 | 0.268 | 3 |
Pa (mp-62) | 0.1793 | 0.023 | 1 |
Sc (mp-601273) | 0.6239 | 0.125 | 1 |
Hg (mp-569289) | 0.7206 | 0.008 | 1 |
Sn (mp-55) | 0.3467 | 0.055 | 1 |
Pr (mp-568938) | 0.6499 | 0.093 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points104 |
U Values-- |
PseudopotentialsVASP PAW: Ag Er_3 |
Final Energy/Atom-3.7436 eV |
Corrected Energy-11.2308 eV
-11.2308 eV = -11.2308 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)