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 OrderingNM |
Formation Energy / Atom-0.710 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.003 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. |
Density6.04 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV3S |
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 MauguinI42m [121] |
HallI 4 2 |
Point Group42m |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 172.0 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 121.6 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 1> | 216.2 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 0> | 121.6 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 301.1 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 215.0 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 304.1 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 121.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 301.1 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 297.5 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 301.1 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 172.0 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 215.0 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 304.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 215.0 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 344.1 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 301.1 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 121.6 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 172.0 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 301.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 243.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 182.5 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 258.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 198.3 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 268.0 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 198.3 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 86.0 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 344.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 301.1 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 89.3 |
TePb (mp-19717) | <1 1 1> | <1 0 1> | 297.5 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 304.1 |
BN (mp-984) | <0 0 1> | <1 1 0> | 304.1 |
BN (mp-984) | <1 0 1> | <1 0 0> | 344.1 |
BN (mp-984) | <1 1 0> | <1 0 0> | 301.1 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 0> | 121.6 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 1> | 297.5 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 301.1 |
Al (mp-134) | <1 0 0> | <1 1 0> | 243.3 |
Al (mp-134) | <1 1 0> | <1 1 0> | 182.5 |
CdTe (mp-406) | <1 1 1> | <1 0 0> | 301.1 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 215.0 |
MoS2 (mp-1434) | <1 0 0> | <1 0 1> | 198.3 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 89.3 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 129.0 |
TeO2 (mp-2125) | <0 1 1> | <1 1 0> | 304.1 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 1> | 297.5 |
TeO2 (mp-2125) | <1 0 1> | <1 1 0> | 304.1 |
SiC (mp-7631) | <0 0 1> | <1 0 1> | 99.2 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 0> | 121.6 |
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Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: V_pv S |
Final Energy/Atom-8.3900 eV |
Corrected Energy-136.8931 eV
-136.8931 eV = -134.2393 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)
|
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)