Final Magnetic Moment0.001 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-2.619 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.025 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. |
Density5.64 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCa2CoWO6 |
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 MauguinR3 [146] |
HallR 3 |
Point Group1 |
Crystal Systemtrigonal |
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) | <1 0 0> | <0 0 1> | 214.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 107.4 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 305.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 152.8 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 214.7 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 229.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 187.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 229.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 53.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 305.6 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 229.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 80.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 161.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 107.4 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 229.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 295.3 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 229.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 348.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 348.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 322.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 241.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 295.3 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 322.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 107.4 |
Al (mp-134) | <1 1 0> | <0 0 1> | 161.1 |
Al (mp-134) | <1 1 1> | <0 0 1> | 26.8 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 305.6 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 107.4 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 187.9 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 134.2 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 161.1 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 76.4 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 107.4 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 322.1 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 26.8 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 305.6 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 229.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 26.8 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 229.2 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 152.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 305.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 161.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 187.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 26.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 348.9 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 187.9 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 214.7 |
BN (mp-984) | <1 0 0> | <0 0 1> | 348.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 26.8 |
Al (mp-134) | <1 0 0> | <0 0 1> | 80.5 |
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 |
---|---|---|---|
RbSnCl3 (mp-998611) | 0.3593 | 0.000 | 3 |
RbTlBr3 (mp-998606) | 0.2857 | 0.027 | 3 |
TlNiO3 (mp-998845) | 0.3308 | 0.102 | 3 |
RbPbF3 (mp-674508) | 0.3907 | 0.004 | 3 |
MnBiO3 (mp-565690) | 0.4067 | 0.028 | 3 |
Ca2TaWO6 (mvc-5962) | 0.1985 | 0.105 | 4 |
Ca2SnWO6 (mvc-5966) | 0.3029 | 0.074 | 4 |
Ca2MnWO6 (mvc-16535) | 0.2694 | 0.021 | 4 |
Ca2FeWO6 (mvc-12913) | 0.2005 | 0.022 | 4 |
Ca2MnWO6 (mvc-12168) | 0.2709 | 0.022 | 4 |
FeSb3 (mp-971669) | 0.5661 | 0.000 | 2 |
Pb2O3 (mp-20078) | 0.6077 | 0.009 | 2 |
Te2Ir (mp-569322) | 0.5899 | 0.012 | 2 |
Te2Ir (mp-1551) | 0.5941 | 0.006 | 2 |
CoSb3 (mp-1317) | 0.6020 | 0.000 | 2 |
SrCoBiRuO6 (mp-743579) | 0.3942 | 0.086 | 5 |
SrLaMnMoO6 (mp-690552) | 0.4529 | 0.050 | 5 |
Sr5La3Mn4(WO6)4 (mp-694898) | 0.4521 | 0.038 | 5 |
LaMgFeCuO6 (mvc-8936) | 0.4746 | 0.092 | 5 |
Li4Cr2TeWO12 (mp-775566) | 0.4712 | 0.080 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eVW: 6.2 eV |
PseudopotentialsVASP PAW: Ca_sv Co W_pv O |
Final Energy/Atom-6.9513 eV |
Corrected Energy-159.9039 eV
-159.9039 eV = -139.0264 eV (uncorrected energy) - 12.4500 eV (MP Advanced Correction) - 8.4275 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)