Final Magnetic Moment13.159 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFerri |
Formation Energy / Atom-2.086 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.086 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. |
Density4.38 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoO2 + LiCoF4 + CoF2 |
Band Gap0.186 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
sign indicates spin ↑ ↓
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> | 278.0 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 1> | 300.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 173.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 222.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 173.1 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 222.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 197.8 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 164.4 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 273.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 173.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 296.8 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 321.5 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 200.7 |
KCl (mp-23193) | <1 1 1> | <1 0 1> | 219.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 222.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 346.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 148.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 123.7 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 287.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 222.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 173.1 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 272.0 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 219.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 222.6 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 222.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 123.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 148.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 240.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 222.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 231.7 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 321.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 185.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 139.0 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 154.9 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 296.8 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 231.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 123.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 222.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 321.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 250.9 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 287.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 222.6 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 324.3 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 272.0 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 324.3 |
TePb (mp-19717) | <1 0 0> | <1 1 -1> | 222.9 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 287.0 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 148.4 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 287.0 |
Te2Mo (mp-602) | <0 0 1> | <1 1 -1> | 297.2 |
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 |
---|---|---|---|
Ta2CrNO5 (mp-849504) | 0.2186 | 0.062 | 4 |
Ta2CrNO5 (mp-782717) | 0.1668 | 0.065 | 4 |
LiV3(OF3)2 (mp-868491) | 0.1334 | 0.046 | 4 |
LiFe2OF5 (mp-779300) | 0.2304 | 0.046 | 4 |
LiFe3(OF3)2 (mp-779990) | 0.1206 | 0.016 | 4 |
FeO2 (mvc-12894) | 0.2004 | 0.121 | 2 |
TiO2 (mvc-6590) | 0.2264 | 0.038 | 2 |
SnO2 (mp-555487) | 0.2077 | 0.012 | 2 |
CrO2 (mp-715488) | 0.2287 | 0.085 | 2 |
MnO2 (mp-715581) | 0.2276 | 0.020 | 2 |
Co3OF5 (mp-850084) | 0.1390 | 0.041 | 3 |
Mn(SbO3)2 (mp-690561) | 0.1340 | 0.059 | 3 |
Mn2O3F (mp-780038) | 0.1328 | 0.078 | 3 |
LiVF4 (mp-780539) | 0.1639 | 0.005 | 3 |
Fe2O3F (mp-781703) | 0.1138 | 0.113 | 3 |
SrLaMnRuO6 (mp-39239) | 0.6589 | 0.000 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points12 |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Co O F |
Final Energy/Atom-4.9695 eV |
Corrected Energy-133.3217 eV
-133.3217 eV = -119.2686 eV (uncorrected energy) - 11.2440 eV (MP Advanced Correction) - 2.8092 eV (MP Anion 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)