Final Magnetic Moment0.118 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.723 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. |
Density6.17 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 MauguinI4mm [107] |
HallI 4 2 |
Point Group4mm |
Crystal Systemtetragonal |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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 0 1> | 317.6 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 317.6 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 125.6 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 123.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 35.1 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 236.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 157.8 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 280.5 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 177.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 368.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 140.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 315.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 157.8 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 136.1 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 317.6 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 226.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 157.8 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 175.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 209.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 293.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 122.7 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 83.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 17.5 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 118.4 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 59.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 245.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 83.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 210.4 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 226.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 280.5 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 333.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 317.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 334.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 157.8 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 209.3 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 227.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 280.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 167.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 175.3 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 209.3 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 263.0 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 125.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 87.7 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 308.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 157.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 140.2 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 192.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 192.8 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 333.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 17.5 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CeSi3Os (mp-1068364) | 0.0479 | 0.000 | 3 |
SmSi3Os (mp-1068782) | 0.1338 | 0.000 | 3 |
TbSi3Rh (mp-1068827) | 0.1587 | 0.000 | 3 |
DySi3Ir (mp-1070146) | 0.1184 | 0.000 | 3 |
ThSi3Os (mp-1070572) | 0.1250 | 0.000 | 3 |
LaAl4 (mp-21109) | 0.6930 | 0.015 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ce Si Ru_pv |
Final Energy/Atom-7.0181 eV |
Corrected Energy-35.0905 eV
Uncorrected energy = -35.0905 eV
Corrected energy = -35.0905 eV
|
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)