Final Magnetic Moment13.012 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-1.108 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.035 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. |
Density11.50 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNp2Se3 + NpSe |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 304.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 76.0 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 76.0 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 107.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 304.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 152.0 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 107.5 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 107.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 304.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 152.0 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 215.0 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 131.6 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 304.0 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 215.0 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 304.0 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 76.0 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 107.5 |
Fe3O4 (mp-19306) | <1 1 1> | <1 1 1> | 131.6 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 304.0 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 228.0 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 304.0 |
C (mp-66) | <1 1 0> | <1 1 0> | 107.5 |
LaF3 (mp-905) | <0 0 1> | <1 0 0> | 228.0 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 152.0 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 304.0 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 304.0 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 107.5 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 76.0 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 304.0 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 152.0 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 0> | 215.0 |
Ga2O3 (mp-886) | <1 0 -1> | <1 1 1> | 263.3 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 215.0 |
Si (mp-149) | <1 0 0> | <1 0 0> | 152.0 |
Au (mp-81) | <1 0 0> | <1 1 1> | 263.3 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 107.5 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 76.0 |
C (mp-48) | <0 0 1> | <1 1 1> | 131.6 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 107.5 |
CaCO3 (mp-3953) | <1 1 0> | <1 0 0> | 152.0 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 152.0 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 76.0 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 304.0 |
SiC (mp-8062) | <1 1 1> | <1 1 1> | 131.6 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 76.0 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 107.5 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 152.0 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 304.0 |
Cu (mp-30) | <1 1 1> | <1 0 0> | 228.0 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 304.0 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sm(GdS2)2 (mp-676424) | 0.0467 | 0.027 | 3 |
Ce3AsS3 (mp-675514) | 0.0703 | 0.024 | 3 |
Ca(Ce2Se3)4 (mp-38870) | 0.0729 | 0.004 | 3 |
YbPr11Se16 (mp-531712) | 0.0879 | 0.016 | 3 |
Ce2SmS4 (mp-37045) | 0.0748 | 0.025 | 3 |
Gd3Se4 (mp-672292) | 0.0103 | 0.011 | 2 |
Nd3Se4 (mp-568098) | 0.0119 | 0.019 | 2 |
Ti4As3 (mp-567082) | 0.0098 | 0.004 | 2 |
Ce4Sb3 (mp-20680) | 0.0080 | 0.000 | 2 |
Nd3S4 (mp-2656) | 0.0125 | 0.037 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Np Se |
Final Energy/Atom-8.6551 eV |
Corrected Energy-121.1710 eV
-121.1710 eV = -121.1710 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)