Final Magnetic Moment5.001 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.550 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.071 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. |
Density11.22 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNp3Te4 + 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 MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 24.7 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 141.3 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 74.2 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 24.7 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 141.3 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 80.8 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 197.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 28.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 40.4 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 257.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 128.5 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 173.1 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 121.2 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 1> | 123.7 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 181.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 357.0 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 181.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 85.7 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 60.6 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 285.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 161.5 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 157.1 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 214.2 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 296.8 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 161.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 185.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 314.1 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 142.8 |
KCl (mp-23193) | <1 0 0> | <1 1 1> | 123.7 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 60.6 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 74.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 60.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 262.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 161.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 181.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 214.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 128.5 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 271.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 185.6 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 161.5 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 323.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 128.5 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 173.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 128.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 321.5 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 282.7 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 181.7 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 181.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 181.7 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 197.8 |
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 |
---|---|---|---|
DyYHg2 (mp-971799) | 0.0000 | 0.009 | 3 |
Si2HgTe (mp-631331) | 0.0000 | 0.716 | 3 |
NpSnRh2 (mp-864834) | 0.0000 | 0.130 | 3 |
TmCdPd2 (mp-865982) | 0.0000 | 0.000 | 3 |
ErSnRu2 (mp-866285) | 0.0000 | 0.000 | 3 |
TiFeCoAs (mp-998974) | 0.0000 | 0.236 | 4 |
TiGaFeCo (mp-998964) | 0.0000 | 0.000 | 4 |
TiFeCoSb (mp-998973) | 0.0000 | 0.186 | 4 |
TiAlFeCo (mp-998980) | 0.0000 | 0.000 | 4 |
MnGaFeCo (mp-999552) | 0.0000 | 0.044 | 4 |
CeHg (mp-702) | 0.0000 | 0.000 | 2 |
TmCu (mp-985) | 0.0000 | 0.000 | 2 |
SrCd (mp-30496) | 0.0000 | 0.000 | 2 |
HfIr (mp-1002122) | 0.0000 | 0.042 | 2 |
DyAs (mp-1010161) | 0.0000 | 0.490 | 2 |
Cu (mp-998890) | 0.0000 | 0.037 | 1 |
Kr (mp-974400) | 0.0000 | 0.002 | 1 |
H2 (mp-632250) | 0.0000 | 0.000 | 1 |
Ge (mp-998883) | 0.0000 | 0.340 | 1 |
U (mp-108) | 0.0000 | 0.271 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Np Te |
Final Energy/Atom-8.5956 eV |
Corrected Energy-17.1913 eV
-17.1913 eV = -17.1913 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)