Final Magnetic Moment2.997 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-1.790 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density2.81 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoF3 + F2 |
Band Gap1.617 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 MauguinI4/mcm [140] |
Hall-I 4 2c |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 313.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 284.8 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 130.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 281.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 250.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 57.0 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 195.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 31.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 219.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 219.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 62.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 31.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 31.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 113.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 57.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 156.6 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 241.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 250.6 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 170.9 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 281.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 156.6 |
Ag (mp-124) | <1 1 1> | <1 1 0> | 241.7 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 284.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 313.3 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 156.6 |
Al (mp-134) | <1 1 0> | <1 0 0> | 113.9 |
Al (mp-134) | <1 1 1> | <1 0 0> | 57.0 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 170.9 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 94.0 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 31.3 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 227.9 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 313.3 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 284.8 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 156.6 |
C (mp-66) | <1 0 0> | <0 0 1> | 62.7 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 219.3 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 313.3 |
GdScO3 (mp-5690) | <1 1 1> | <1 0 0> | 227.9 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 156.6 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 250.6 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 344.6 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 341.8 |
LaF3 (mp-905) | <1 0 1> | <1 0 0> | 284.8 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 281.9 |
GaP (mp-2490) | <1 1 0> | <1 0 1> | 130.0 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 281.9 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 31.3 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 219.3 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 219.3 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 219.3 |
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Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Co F |
Final Energy/Atom-3.9736 eV |
Corrected Energy-43.4837 eV
-43.4837 eV = -39.7357 eV (uncorrected energy) - 3.7480 eV (MP Advanced Correction)
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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)