Final Magnetic Moment1.837 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-0.506 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. |
Density10.06 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 ClassificationTI*
|
SubclassificationSEBR†
|
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 1> | 193.3 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 196.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 154.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 34.2 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 49.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 171.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 154.1 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 348.0 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 256.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 239.7 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 193.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 222.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 205.4 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 294.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 116.0 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 147.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 85.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 171.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 154.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 342.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 205.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 34.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 171.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 69.3 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 348.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 119.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 85.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 188.3 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 273.9 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 49.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 98.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 137.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 308.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 270.7 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 154.7 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 291.0 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 138.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 17.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 85.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 85.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 17.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 85.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 205.4 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 325.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 273.9 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 270.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 17.1 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 49.0 |
Ag (mp-124) | <1 1 1> | <1 1 0> | 245.1 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 256.8 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
UBiSb (mp-980664) | 0.2373 | 0.062 | 3 |
USiS (mp-754474) | 0.2148 | 0.000 | 3 |
USbS (mp-1071765) | 0.2057 | 0.018 | 3 |
UGeS (mp-20913) | 0.2352 | 0.000 | 3 |
UAsP (mp-1077201) | 0.1343 | 0.000 | 3 |
ThAs2 (mp-7097) | 0.4198 | 0.000 | 2 |
UP2 (mp-413) | 0.3938 | 0.000 | 2 |
UAs2 (mp-1657) | 0.3847 | 0.000 | 2 |
NpAs2 (mp-19867) | 0.3315 | 0.000 | 2 |
YbTe2 (mp-1077459) | 0.4084 | 0.120 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: U Sb As |
Final Energy/Atom-7.1995 eV |
Corrected Energy-43.1969 eV
-43.1969 eV = -43.1969 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)