Final Magnetic Moment0.001 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-2.555 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.009 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. |
Density4.41 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNd2NCl3 + NdCl3 |
Band Gap3.373 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 MauguinPbca [61] |
Hall-P 2ac 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 187.6 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 174.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 187.6 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 187.6 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 187.6 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 174.7 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 187.6 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 187.6 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 187.6 |
Mg (mp-153) | <1 1 0> | <0 1 0> | 174.7 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 187.6 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 187.6 |
ZrO2 (mp-2858) | <1 0 1> | <0 1 0> | 174.7 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 240.4 |
TiO2 (mp-390) | <0 0 1> | <0 1 0> | 174.7 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 120.2 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 187.6 |
ZnO (mp-2133) | <1 0 0> | <0 1 0> | 174.7 |
ZnO (mp-2133) | <1 1 0> | <0 0 1> | 120.2 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 0 0> | 187.6 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 187.6 |
Ge (mp-32) | <1 1 0> | <1 0 0> | 187.6 |
LiAlO2 (mp-3427) | <1 0 1> | <0 1 0> | 174.7 |
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 |
---|---|---|---|
Ce3NCl6 (mp-667362) | 0.1260 | 0.006 | 3 |
Ce3Br6N (mp-679986) | 0.2398 | 0.026 | 3 |
La3Br6N (mp-29197) | 0.2212 | 0.000 | 3 |
Pr3CCl5 (mp-571490) | 0.6267 | 0.000 | 3 |
Ce3CCl5 (mp-580802) | 0.6526 | 0.000 | 3 |
K8NbAs5Pb (mp-567424) | 0.6922 | 0.000 | 4 |
Nd4S3NCl3 (mp-559514) | 0.7088 | 0.000 | 4 |
SbPb2S2I3 (mp-578882) | 0.6617 | 0.027 | 4 |
K4Sr2SnAs4 (mp-570311) | 0.6677 | 0.000 | 4 |
Rb5Ta(TlAs2)2 (mp-570566) | 0.6587 | 0.000 | 4 |
MgSi2 (mp-1073371) | 0.7481 | 0.195 | 2 |
CuAs2Pb8Cl5O9 (mp-653930) | 0.7413 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nd_3 N Cl |
Final Energy/Atom-5.5335 eV |
Corrected Energy-475.0363 eV
Uncorrected energy = -442.6763 eV
Composition-based energy adjustment (-0.361 eV/atom x 8.0 atoms) = -2.8880 eV
Composition-based energy adjustment (-0.614 eV/atom x 48.0 atoms) = -29.4720 eV
Corrected energy = -475.0363 eV
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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)