Final Magnetic Moment1.004 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-4.340 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.101 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. |
Density6.25 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNd + NdF3 |
Band Gap0.698 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 MauguinP32 [145] |
HallP 32 |
Point Group3 |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 173.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 304.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 304.1 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 173.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 304.1 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 217.2 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 304.1 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 260.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 304.1 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 217.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 173.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 347.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 347.6 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 347.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 347.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 347.6 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 217.2 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 217.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 154.5 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 304.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 43.4 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 217.2 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 217.2 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 217.2 |
BN (mp-984) | <1 0 1> | <0 0 1> | 304.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 173.8 |
C (mp-66) | <1 0 0> | <0 0 1> | 130.3 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 304.1 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 154.5 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 154.5 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 43.4 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 217.2 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 304.1 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 217.2 |
Al (mp-134) | <1 0 0> | <0 0 1> | 347.6 |
Al (mp-134) | <1 1 0> | <0 0 1> | 347.6 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 304.1 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 217.2 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 304.1 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 173.8 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 173.8 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 304.1 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 217.2 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 130.3 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 217.2 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 304.1 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 304.1 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 130.3 |
C (mp-66) | <1 1 0> | <0 0 1> | 217.2 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 173.8 |
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 |
---|---|---|---|
Mg6NbC (mp-1016630) | 0.7211 | 0.780 | 3 |
Al2Fe3Si4 (mp-29111) | 0.7415 | 0.010 | 3 |
SrLa5F17 (mp-675492) | 0.7215 | 0.023 | 3 |
Al3Fe2Si3 (mp-29066) | 0.6519 | 0.006 | 3 |
Na3As (mp-655) | 0.6043 | 0.000 | 2 |
NdF3 (mp-18511) | 0.6247 | 0.000 | 2 |
Mg3Rh (mp-542429) | 0.6223 | 0.000 | 2 |
Mg7Si4 (mp-1074887) | 0.5982 | 0.319 | 2 |
LaF3 (mp-334) | 0.6119 | 0.001 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nd_3 F |
Final Energy/Atom-6.6339 eV |
Corrected Energy-457.7400 eV
-457.7400 eV = -457.7400 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)