Final Magnetic Moment0.010 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-0.576 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. |
Density9.38 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 MauguinP4/nmm [129] |
HallP 4ab 2ab 1ab |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
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SubclassificationES†
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Crossing TypeLine
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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) | <1 0 0> | <0 0 1> | 296.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 217.8 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 220.5 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 257.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 157.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 167.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 157.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 55.7 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 275.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 138.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 217.8 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 158.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 138.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 217.8 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 157.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 220.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 39.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 39.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 99.0 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 334.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 334.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 257.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 39.6 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 55.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 198.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 157.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 197.0 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 157.6 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 55.7 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 275.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 78.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 352.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 220.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 217.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 220.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 315.2 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 264.6 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 99.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 316.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 257.4 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 295.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 79.2 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 352.8 |
TePb (mp-19717) | <1 0 0> | <1 1 1> | 177.4 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 99.0 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 111.5 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 308.7 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 222.9 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 157.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 138.6 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZrVSi (mp-5541) | 0.2626 | 0.000 | 3 |
ThAsSe (mp-1019357) | 0.2278 | 0.000 | 3 |
HfVGe (mp-1018726) | 0.2560 | 0.000 | 3 |
HfVSi (mp-1018720) | 0.2497 | 0.000 | 3 |
ThPS (mp-12876) | 0.2394 | 0.000 | 3 |
CeTe2 (mp-505536) | 0.0642 | 0.235 | 2 |
NpTe2 (mp-1018829) | 0.0291 | 0.000 | 2 |
DyTe2 (mp-1018679) | 0.1172 | 0.047 | 2 |
CeSe2 (mp-1018665) | 0.0728 | 0.000 | 2 |
YTe2 (mp-1077365) | 0.1067 | 0.050 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: U Te |
Final Energy/Atom-6.4554 eV |
Corrected Energy-38.7322 eV
-38.7322 eV = -38.7322 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)