Final Magnetic Moment1.696 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 / Atom1.913 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom1.913 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. |
Density8.03 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMn + Gd |
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) | <1 0 0> | <1 1 1> | 271.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 213.2 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 200.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 121.8 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 224.5 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 224.5 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 134.7 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 207.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 91.4 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 259.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 337.0 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 213.2 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 233.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 280.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 360.0 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 269.4 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 269.4 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 207.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 311.1 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 269.4 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 269.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 274.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 224.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 207.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 311.1 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 259.2 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 224.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 80.0 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 280.0 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 269.4 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 207.4 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 269.4 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 120.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 30.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 213.2 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 271.3 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 314.3 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 134.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 160.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 337.0 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 213.2 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 274.1 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 285.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 121.8 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 259.2 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 360.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 121.8 |
BN (mp-984) | <1 0 1> | <1 1 1> | 162.8 |
LiNbO3 (mp-3731) | <1 0 1> | <1 1 0> | 314.3 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 314.3 |
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 |
---|---|---|---|
RbMg6Sb (mp-1100156) | 0.5323 | 0.263 | 3 |
SrMg6Si (mp-1099336) | 0.5307 | 0.228 | 3 |
PmSi3 (mp-865464) | 0.1104 | 0.000 | 2 |
AcGe3 (mp-862665) | 0.0792 | 0.000 | 2 |
PmNi3 (mp-863718) | 0.1331 | 0.000 | 2 |
PrAl3 (mp-12553) | 0.1845 | 0.000 | 2 |
NdAl3 (mp-16513) | 0.1879 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Gd Mn_pv |
Final Energy/Atom-8.4775 eV |
Corrected Energy-67.8201 eV
-67.8201 eV = -67.8201 eV (uncorrected energy)
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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)