Final Magnetic Moment4.993 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-3.166 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. |
Density3.44 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.002 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 MauguinP42/mnm [136] |
Hall-P 4n 2n |
Point Group4/mmm |
Crystal Systemtetragonal |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 180.4 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 255.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 295.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 191.4 |
BaF2 (mp-1029) | <1 0 0> | <1 1 1> | 203.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 182.0 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 255.2 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 191.4 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 180.4 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 127.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 180.4 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 203.2 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 303.1 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 113.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 113.8 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 127.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 319.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 270.6 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 255.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 204.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 295.8 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 252.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 341.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 202.1 |
KCl (mp-23193) | <1 0 0> | <1 1 1> | 203.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 204.8 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 202.1 |
YVO4 (mp-19133) | <0 0 1> | <1 1 1> | 203.2 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 135.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 252.6 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 180.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 295.8 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 191.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 255.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 45.5 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 63.8 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 227.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 227.5 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 191.4 |
CdS (mp-672) | <1 1 1> | <1 1 1> | 203.2 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 191.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 255.2 |
GaSe (mp-1943) | <1 0 0> | <1 0 1> | 202.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 113.8 |
BN (mp-984) | <1 0 0> | <1 0 0> | 225.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 91.0 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 191.4 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 1> | 151.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 295.8 |
MoS2 (mp-1434) | <1 0 0> | <1 0 1> | 202.1 |
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 |
---|---|---|---|
TiVO4 (mp-690490) | 0.0794 | 0.033 | 3 |
NbCrO4 (mp-690470) | 0.0711 | 0.027 | 3 |
Ga2TeO6 (mp-28931) | 0.0527 | 0.000 | 3 |
TaAlO4 (mp-675172) | 0.0900 | 0.068 | 3 |
Cr2TeO6 (mp-24917) | 0.0736 | 0.000 | 3 |
Ta2CrNO5 (mp-782717) | 0.1742 | 0.068 | 4 |
LiFe3(OF3)2 (mp-779990) | 0.1863 | 0.005 | 4 |
LiV3(OF3)2 (mp-868491) | 0.1866 | 0.000 | 4 |
LiCo3(OF3)2 (mp-850982) | 0.1951 | 0.022 | 4 |
Ta2CrNO5 (mp-849504) | 0.1672 | 0.065 | 4 |
PbCl2 (mp-862871) | 0.0637 | 0.000 | 2 |
RhI2 (mp-862601) | 0.0677 | 0.146 | 2 |
CrO2 (mp-19177) | 0.0679 | 0.000 | 2 |
MgF2 (mp-1249) | 0.0696 | 0.000 | 2 |
CrO2 (mp-715486) | 0.0731 | 0.000 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv F |
Final Energy/Atom-5.9693 eV |
Corrected Energy-119.7915 eV
Uncorrected energy = -107.4475 eV
Composition-based energy adjustment (-0.462 eV/atom x 12.0 atoms) = -5.5440 eV
Composition-based energy adjustment (-1.700 eV/atom x 4.0 atoms) = -6.8000 eV
Corrected energy = -119.7915 eV
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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)