Final Magnetic Moment12.996 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-0.710 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density10.02 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 |
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 122.9 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 245.8 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 245.8 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 245.8 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 86.9 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 122.9 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 260.7 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 245.8 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 86.9 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 122.9 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 86.9 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 260.7 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 260.7 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 173.8 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 173.8 |
GaP (mp-2490) | <1 1 1> | <1 0 0> | 260.7 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 150.5 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 122.9 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 260.7 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 86.9 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 150.5 |
LiNbO3 (mp-3731) | <1 1 1> | <1 0 0> | 260.7 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 245.8 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 0> | 245.8 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 173.8 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 245.8 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 122.9 |
MgF2 (mp-1249) | <1 1 1> | <1 1 0> | 122.9 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 150.5 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 173.8 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 86.9 |
CaF2 (mp-2741) | <1 1 1> | <1 0 0> | 260.7 |
Si (mp-149) | <1 1 1> | <1 0 0> | 260.7 |
Au (mp-81) | <1 0 0> | <1 0 0> | 86.9 |
YAlO3 (mp-3792) | <1 0 1> | <1 1 0> | 245.8 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 86.9 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 86.9 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 260.7 |
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 |
---|---|---|---|
Sm(GdS2)2 (mp-676424) | 0.1040 | 0.027 | 3 |
Ce3AsS3 (mp-675514) | 0.0684 | 0.024 | 3 |
Ce(NdS2)2 (mp-37199) | 0.1142 | 0.038 | 3 |
Ca(Ce2Se3)4 (mp-38870) | 0.1067 | 0.004 | 3 |
Ce2SmS4 (mp-37045) | 0.1040 | 0.025 | 3 |
La3Te4 (mp-879) | 0.0134 | 0.000 | 2 |
Ce3Se4 (mp-567370) | 0.0111 | 0.000 | 2 |
U3Se4 (mp-20328) | 0.0092 | 0.000 | 2 |
Ce3S4 (mp-1382) | 0.0186 | 0.008 | 2 |
Pr3Te4 (mp-2127) | 0.0179 | 0.008 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Np Te |
Final Energy/Atom-8.0551 eV |
Corrected Energy-112.7716 eV
-112.7716 eV = -112.7716 eV (uncorrected energy)
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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)