Final Magnetic Moment4.782 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 / Atom-0.243 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. |
Density11.81 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
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] |
---|---|---|---|
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 64.5 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 344.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 344.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 279.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 215.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 21.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 258.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 172.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 279.5 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 246.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 322.5 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 150.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 107.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 279.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 193.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 64.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 172.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 193.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 64.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 246.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 344.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 344.0 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 236.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 344.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 344.0 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 246.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 279.5 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 86.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 86.0 |
BN (mp-984) | <1 0 0> | <0 0 1> | 150.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 279.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 246.4 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 193.5 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 258.0 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 279.5 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 172.0 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 193.5 |
C (mp-66) | <1 1 1> | <0 0 1> | 21.5 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 279.5 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 215.0 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 258.0 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 150.5 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 258.0 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 64.5 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 172.0 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 86.0 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 21.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 86.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 64.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 86.0 |
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 |
---|---|---|---|
CeMg2Ni9 (mp-13505) | 0.2346 | 0.000 | 3 |
CaMg2Ni9 (mp-12695) | 0.2660 | 0.013 | 3 |
HoMg2Cu9 (mp-13226) | 0.2440 | 0.000 | 3 |
YbMg2Cu9 (mp-13227) | 0.2231 | 0.000 | 3 |
DyMg2Cu9 (mp-13225) | 0.2550 | 0.000 | 3 |
YIr3 (mp-1095497) | 0.2722 | 0.020 | 2 |
YbNi3 (mp-1095559) | 0.2325 | 0.000 | 2 |
YbCo3 (mp-1095601) | 0.2659 | 0.000 | 2 |
ThFe3 (mp-30638) | 0.2379 | 0.205 | 2 |
ThFe3 (mp-1095695) | 0.2303 | 0.205 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pu Ni_pv |
Final Energy/Atom-8.1449 eV |
Corrected Energy-97.7389 eV
-97.7389 eV = -97.7389 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)