Final Magnetic Moment0.000 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 / Atom-0.572 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.039 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. |
Density11.39 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNd3Au4 + NdPb3 + Nd17Au36 |
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 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <1 0 1> | <1 0 0> | 226.3 |
C (mp-48) | <1 1 0> | <1 1 0> | 65.3 |
C (mp-48) | <1 1 1> | <1 0 0> | 226.3 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 186.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 269.7 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 261.3 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 188.6 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 301.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 373.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 269.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 269.7 |
C (mp-48) | <0 0 1> | <0 0 1> | 20.7 |
C (mp-48) | <1 0 0> | <1 0 0> | 37.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 188.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 166.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 188.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 331.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 166.0 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 264.0 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 103.7 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 248.9 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 62.2 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 301.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 20.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 83.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 103.7 |
SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 137.1 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 215.2 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 301.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 269.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 373.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 274.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 83.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 264.0 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 339.5 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 0> | 326.7 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 226.3 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 301.3 |
TePb (mp-19717) | <1 1 1> | <1 0 1> | 301.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 145.2 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 269.7 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 62.2 |
Ni (mp-23) | <1 1 0> | <1 0 1> | 86.1 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 20.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 215.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 145.2 |
BN (mp-984) | <0 0 1> | <1 1 0> | 65.3 |
BN (mp-984) | <1 0 0> | <1 0 0> | 37.7 |
BN (mp-984) | <1 0 1> | <0 0 1> | 311.2 |
BN (mp-984) | <1 1 0> | <1 1 0> | 65.3 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BaLiSi (mp-9950) | 0.0188 | 0.142 | 3 |
YAlZn (mp-1071862) | 0.0248 | 0.000 | 3 |
YSnAu (mp-1072286) | 0.0024 | 0.090 | 3 |
DySnAu (mp-1072501) | 0.0239 | 0.096 | 3 |
YbAlGa (mp-1077295) | 0.0219 | 0.060 | 3 |
ThZn2 (mp-7496) | 0.0053 | 0.000 | 2 |
BaHg2 (mp-11267) | 0.2226 | 0.000 | 2 |
CeO2 (mp-1018659) | 0.0773 | 0.429 | 2 |
ThCu2 (mp-1377) | 0.0106 | 0.000 | 2 |
SrHg2 (mp-11472) | 0.0609 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nd_3 Pb_d Au |
Final Energy/Atom-4.4903 eV |
Corrected Energy-26.9416 eV
-26.9416 eV = -26.9416 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)