Final Magnetic Moment0.210 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom0.103 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.169 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. |
Density8.02 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToYCo5 + Co |
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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 179.1 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 232.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 201.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 268.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 67.2 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 232.8 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 134.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 134.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 232.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 67.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 232.8 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 67.2 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 298.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 238.8 |
BN (mp-984) | <1 0 1> | <1 0 0> | 201.6 |
BN (mp-984) | <1 1 0> | <1 0 1> | 269.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 59.7 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 268.8 |
BN (mp-984) | <1 1 1> | <1 1 0> | 232.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 59.7 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 59.7 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 268.8 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 268.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 238.8 |
Al (mp-134) | <1 0 0> | <0 0 1> | 298.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 59.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 298.5 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 298.5 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 134.4 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 238.8 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 232.8 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 298.5 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 268.8 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 268.8 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 179.1 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 201.6 |
SiC (mp-7631) | <0 0 1> | <1 1 0> | 116.4 |
Fe3O4 (mp-19306) | <1 1 0> | <1 0 0> | 201.6 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 179.1 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 201.6 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 232.8 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 134.4 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 232.8 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 238.8 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 268.8 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 268.8 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 298.5 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 179.1 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 179.1 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 201.6 |
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 |
---|---|---|---|
Y(Mn2Fe)4 (mp-982188) | 0.7161 | 0.019 | 3 |
Ce(Al5Ru)2 (mp-31364) | 0.7358 | 0.000 | 3 |
Th(Al5Fe)2 (mp-568030) | 0.7401 | 0.000 | 3 |
Nd2Ni17 (mp-570596) | 0.1215 | 0.028 | 2 |
Ho2Co17 (mp-1023) | 0.0648 | 0.156 | 2 |
Er2Co17 (mp-2531) | 0.0856 | 0.164 | 2 |
Ce2Co17 (mp-2216) | 0.1199 | 0.149 | 2 |
Dy2Co17 (mp-569638) | 0.0332 | 0.164 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv Co |
Final Energy/Atom-6.9375 eV |
Corrected Energy-263.6253 eV
-263.6253 eV = -263.6253 eV (uncorrected energy)
|
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)