Final Magnetic Moment6.994 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-0.199 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.006 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. |
Density9.21 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTbNi5 + Ni |
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> | 177.8 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 229.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 59.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 331.2 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 265.0 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 265.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 265.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 66.2 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 229.5 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 59.3 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 265.0 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 265.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 331.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 132.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 331.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 229.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 66.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 229.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 59.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 66.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 331.2 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 229.5 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 296.4 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 265.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 66.2 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 331.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 265.0 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 177.8 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 237.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 177.8 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 198.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 237.1 |
BN (mp-984) | <1 0 0> | <1 0 0> | 198.7 |
BN (mp-984) | <1 0 1> | <1 0 0> | 265.0 |
BN (mp-984) | <1 1 0> | <1 0 1> | 266.7 |
BN (mp-984) | <1 1 1> | <0 0 1> | 237.1 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 229.5 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 132.5 |
Al (mp-134) | <1 0 0> | <1 0 0> | 66.2 |
Al (mp-134) | <1 1 0> | <1 0 0> | 331.2 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 296.4 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 331.2 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 132.5 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 237.1 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 198.7 |
SiC (mp-7631) | <0 0 1> | <1 0 1> | 266.7 |
LiTaO3 (mp-3666) | <1 0 0> | <1 1 0> | 229.5 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 177.8 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 198.7 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 237.1 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Y(Mn2Fe)4 (mp-982188) | 0.7457 | 0.019 | 3 |
Ce(Al5Ru)2 (mp-31364) | 0.6966 | 0.000 | 3 |
Th(Al5Fe)2 (mp-568030) | 0.7019 | 0.000 | 3 |
Ce2(Al5Ru)3 (mp-567554) | 0.7375 | 0.000 | 3 |
Er2Ni17 (mp-30608) | 0.0546 | 0.025 | 2 |
Gd2Ni17 (mp-580102) | 0.0253 | 0.007 | 2 |
Nd2Ni17 (mp-570596) | 0.1009 | 0.028 | 2 |
Tm2Ni17 (mp-11527) | 0.0751 | 0.004 | 2 |
Th2Ni17 (mp-30810) | 0.0583 | 0.006 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tb_3 Ni_pv |
Final Energy/Atom-5.8586 eV |
Corrected Energy-222.6279 eV
-222.6279 eV = -222.6279 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)