Final Magnetic Moment0.029 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 / Atom0.077 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.280 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. |
Density13.12 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNpSi2 + Np |
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 MauguinPnma [62] |
Hall-P 2ac 2n |
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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 52.2 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 70.4 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 154.8 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 122.7 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 260.9 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 115.3 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 154.8 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 337.8 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 368.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 267.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 70.4 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 49.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 126.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 28.1 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 59.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 182.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 42.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 211.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 239.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 182.9 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 368.1 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 267.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 197.0 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 171.8 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 319.0 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 296.8 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 351.8 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 267.4 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 54.0 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 49.1 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 171.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 28.1 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 59.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 239.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 253.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 112.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 28.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 239.2 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 140.7 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 267.4 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 294.5 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 196.3 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 295.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 126.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 216.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 54.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 182.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 220.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 126.7 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 216.2 |
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 |
---|---|---|---|
InPd2 (mp-22646) | 0.5929 | 0.000 | 2 |
Ti2Pd3 (mp-30840) | 0.5275 | 0.000 | 2 |
ZrSn (mp-1094237) | 0.6122 | 0.314 | 2 |
ZrSn (mp-1094544) | 0.5770 | 0.231 | 2 |
MgBi (mp-1038970) | 0.5792 | 0.151 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Np Si |
Final Energy/Atom-9.1090 eV |
Corrected Energy-72.8721 eV
-72.8721 eV = -72.8721 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)