Final Magnetic Moment0.255 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-1.848 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.019 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. |
Density6.93 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNdSe + Nd2Se3 |
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 MauguinI43d [220] |
HallI 4bd 2c 3 |
Point Group43m |
Crystal Systemcubic |
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 160.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 80.0 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 113.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 240.1 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 80.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 160.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 80.0 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 138.6 |
BN (mp-984) | <0 0 1> | <1 0 0> | 240.1 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 113.2 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 240.1 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 226.4 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 240.1 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 113.2 |
SiC (mp-11714) | <1 0 1> | <1 1 0> | 226.4 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 226.4 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 80.0 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 113.2 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 160.1 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 113.2 |
GaTe (mp-542812) | <0 0 1> | <1 1 0> | 226.4 |
GaTe (mp-542812) | <1 0 -1> | <1 1 0> | 226.4 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 240.1 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 160.1 |
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 138.6 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 160.1 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 80.0 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 80.0 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 160.1 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 240.1 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 240.1 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 240.1 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 80.0 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 160.1 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 160.1 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 138.6 |
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 |
---|---|---|---|
Sm(GdS2)2 (mp-676424) | 0.0536 | 0.027 | 3 |
Ce3AsS3 (mp-675514) | 0.0644 | 0.024 | 3 |
Ca(Ce2Se3)4 (mp-38870) | 0.0746 | 0.004 | 3 |
YbPr11Se16 (mp-531712) | 0.0922 | 0.016 | 3 |
Ce2SmS4 (mp-37045) | 0.0757 | 0.025 | 3 |
Ti4As3 (mp-567082) | 0.0037 | 0.004 | 2 |
Np3Se4 (mp-570181) | 0.0119 | 0.035 | 2 |
Yb4Bi3 (mp-23310) | 0.0104 | 0.000 | 2 |
Nd3S4 (mp-2656) | 0.0023 | 0.037 | 2 |
Ce4Bi3 (mp-23252) | 0.0168 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nd_3 Se |
Final Energy/Atom-5.8891 eV |
Corrected Energy-82.4470 eV
-82.4470 eV = -82.4470 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)