Final Magnetic Moment0.001 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-0.310 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.045 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. |
Density9.12 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToUSi3 + U3Si |
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 MauguinI41/amd [141] |
HallI 4bw 2bw 1bw |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 76.1 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 213.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 76.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 76.1 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 285.5 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 197.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 30.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 213.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 275.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 304.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 243.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 152.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 137.0 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 233.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 76.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 45.7 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 233.5 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 155.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 167.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 319.7 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 233.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 197.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 197.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 243.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 155.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 1> | 158.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 220.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 228.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 60.9 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 289.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 213.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 76.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 275.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 228.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 137.0 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 233.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 137.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 258.8 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 317.3 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 233.5 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 220.2 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 285.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 258.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 137.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 228.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 275.2 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 274.0 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 228.4 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 304.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 197.9 |
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 |
---|---|---|---|
ThSiPt (mp-1025098) | 0.1424 | 0.000 | 3 |
PrSiAg (mp-1025028) | 0.1401 | 0.042 | 3 |
EuAsPt (mp-20732) | 0.0946 | 0.000 | 3 |
LaAsRh (mp-10956) | 0.1064 | 0.000 | 3 |
CePIr (mp-12920) | 0.0860 | 0.000 | 3 |
USi2 (mp-907267) | 0.0233 | 0.045 | 2 |
NpSi2 (mp-21298) | 0.0105 | 0.000 | 2 |
NpSi2 (mp-907274) | 0.0111 | 0.000 | 2 |
NdGe2 (mp-2129) | 0.0364 | 0.061 | 2 |
DySi2 (mp-12770) | 0.0423 | 0.059 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: U Si |
Final Energy/Atom-7.6894 eV |
Corrected Energy-46.1366 eV
-46.1366 eV = -46.1366 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)