Final Magnetic Moment7.090 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-0.035 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.020 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. |
Density8.48 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNd2Co3 + Nd2Co17 |
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 MauguinP6/mmm [191] |
Hall-P 6 2 |
Point Group6/mmm |
Crystal Systemhexagonal |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 217.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 79.1 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 147.2 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 138.4 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 171.3 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 274.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 206.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 196.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 1> | 162.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 65.4 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 171.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 336.2 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 171.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 218.0 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 102.8 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 294.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 283.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 276.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 276.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 137.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 316.4 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 308.3 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 162.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 65.4 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 176.6 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 296.7 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 1> | 121.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 206.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 79.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 68.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 87.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 296.7 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 152.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 196.2 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 257.1 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 237.3 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 257.1 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 257.1 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 206.0 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 147.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 87.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 158.2 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 257.1 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 294.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 21.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 138.4 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 138.4 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 239.8 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 137.0 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 257.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
135 | 110 | 82 | 0 | 0 | -1 |
110 | 143 | 90 | 0 | 0 | -6 |
82 | 90 | 243 | 0 | 0 | -7 |
0 | 0 | 0 | 45 | -0 | 0 |
0 | 0 | 0 | -0 | 44 | 0 |
-1 | -6 | -7 | 0 | 0 | 17 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
20.5 | -15 | -1.5 | 0 | 0 | -4.5 |
-15 | 20.2 | -2.3 | 0 | 0 | 5 |
-1.5 | -2.3 | 5.5 | 0 | 0 | 1.4 |
0 | 0 | 0 | 22.4 | 0.1 | 0 |
0 | 0 | 0 | 0.1 | 22.5 | 0 |
-4.5 | 5 | 1.4 | 0 | 0 | 59.9 |
Shear Modulus GV37 GPa |
Bulk Modulus KV121 GPa |
Shear Modulus GR26 GPa |
Bulk Modulus KR116 GPa |
Shear Modulus GVRH32 GPa |
Bulk Modulus KVRH118 GPa |
Elastic Anisotropy2.16 |
Poisson's Ratio0.38 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
UAl3Ni2 (mp-2903) | 0.0163 | 0.105 | 3 |
GdAl3Pd2 (mp-22505) | 0.0641 | 0.000 | 3 |
UAl3Pd2 (mp-4561) | 0.0148 | 0.080 | 3 |
CeAl3Pd2 (mp-4785) | 0.0287 | 0.000 | 3 |
LaGa3Pd2 (mp-21201) | 0.0252 | 0.000 | 3 |
CaZn5 (mp-1734) | 0.0186 | 0.000 | 2 |
YFe5 (mp-11385) | 0.0028 | 0.000 | 2 |
EuCu5 (mp-2066) | 0.0138 | 0.000 | 2 |
LaZn5 (mp-2424) | 0.0118 | 0.007 | 2 |
EuZn5 (mp-2436) | 0.0068 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nd_3 Co |
Final Energy/Atom-6.7533 eV |
Corrected Energy-40.5197 eV
-40.5197 eV = -40.5197 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)