Final Magnetic Moment0.574 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom0.398 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.398 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. |
Density8.90 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNp + Sm |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 134.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 206.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 164.9 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 179.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 313.8 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 224.1 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 123.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 329.8 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 214.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 313.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 123.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 164.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 329.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 224.1 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 214.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 142.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 179.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 288.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 164.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 288.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 44.8 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 71.4 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 206.1 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 71.4 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 288.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 313.8 |
BN (mp-984) | <0 0 1> | <1 0 0> | 288.6 |
BN (mp-984) | <1 0 0> | <1 1 0> | 285.6 |
BN (mp-984) | <1 1 1> | <1 0 0> | 247.4 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 206.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 44.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 313.8 |
Al (mp-134) | <1 0 0> | <1 0 0> | 288.6 |
Al (mp-134) | <1 1 0> | <1 0 0> | 164.9 |
Al (mp-134) | <1 1 1> | <1 0 0> | 288.6 |
LiGaO2 (mp-5854) | <1 1 1> | <1 1 0> | 285.6 |
CdTe (mp-406) | <1 0 0> | <1 0 1> | 304.5 |
CdTe (mp-406) | <1 1 0> | <1 1 1> | 252.9 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 313.8 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 164.9 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 71.4 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 71.4 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 134.5 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 206.1 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 179.3 |
MgO (mp-1265) | <1 1 0> | <1 0 1> | 304.5 |
TiO2 (mp-2657) | <0 0 1> | <1 0 1> | 304.5 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 304.5 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 164.9 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 288.6 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.2540 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.1024 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3551 | 0.193 | 4 |
Tm3Mg (mp-980660) | 0.0193 | 0.040 | 2 |
Zn3Cu (mp-972042) | 0.0054 | 0.000 | 2 |
MnIr3 (mp-865022) | 0.0137 | 0.000 | 2 |
LiCd3 (mp-865612) | 0.0215 | 0.001 | 2 |
Y3Mg (mp-1094397) | 0.0218 | 0.053 | 2 |
Pr (mp-1059256) | 0.0842 | 0.029 | 1 |
Ru (mp-33) | 0.0892 | 0.000 | 1 |
Os (mp-49) | 0.0892 | 0.000 | 1 |
Fe (mp-136) | 0.0888 | 0.097 | 1 |
Ca (mp-1064227) | 0.0778 | 0.001 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sm_3 Np |
Final Energy/Atom-6.1219 eV |
Corrected Energy-48.9754 eV
-48.9754 eV = -48.9754 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)