Final Magnetic Moment0.006 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-0.127 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. |
Density3.53 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 MauguinFm3m [225] |
Hall-F 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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | -3.718 | 275.1 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | -3.514 | 155.6 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | -3.195 | 155.6 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | -2.952 | 155.6 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | -2.869 | 285.9 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | -2.786 | 220.1 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | -2.758 | 55.0 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | -2.711 | 285.9 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | -2.478 | 275.1 |
Ga2O3 (mp-886) | <1 0 1> | <1 1 0> | -2.372 | 311.3 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | -2.166 | 233.5 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | -2.048 | 233.5 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | -2.041 | 275.1 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | -1.978 | 155.6 |
YAlO3 (mp-3792) | <1 0 0> | <1 1 0> | -1.876 | 77.8 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | -1.875 | 155.6 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | -1.871 | 233.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | -1.838 | 275.1 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | -1.830 | 220.1 |
CdS (mp-672) | <1 1 0> | <1 1 0> | -1.799 | 155.6 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | -1.788 | 233.5 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | -1.701 | 110.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | -1.611 | 275.1 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 1> | -1.477 | 285.9 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | -1.433 | 155.6 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | -1.429 | 110.1 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | -1.283 | 55.0 |
Ge (mp-32) | <1 0 0> | <1 0 0> | -1.277 | 275.1 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | -1.260 | 311.3 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | -1.189 | 155.6 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | -1.186 | 110.1 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | -1.173 | 220.1 |
InP (mp-20351) | <1 1 0> | <1 1 0> | -1.165 | 155.6 |
ZrO2 (mp-2858) | <1 1 -1> | <1 1 0> | -1.154 | 233.5 |
InP (mp-20351) | <1 0 0> | <1 0 0> | -1.087 | 275.1 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | -1.086 | 285.9 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | -0.936 | 275.1 |
Au (mp-81) | <1 0 0> | <1 0 0> | -0.826 | 220.1 |
TiO2 (mp-390) | <0 0 1> | <1 1 1> | -0.626 | 285.9 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | -0.548 | 311.3 |
Ag (mp-124) | <1 0 0> | <1 0 0> | -0.541 | 220.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | -0.532 | 275.1 |
Si (mp-149) | <1 0 0> | <1 0 0> | -0.510 | 275.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | -0.467 | 165.1 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | -0.459 | 220.1 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | -0.449 | 275.1 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | -0.336 | 155.6 |
Ag (mp-124) | <1 1 1> | <1 0 0> | -0.325 | 275.1 |
LaF3 (mp-905) | <0 0 1> | <1 0 0> | -0.325 | 275.1 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | -0.309 | 110.1 |
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 |
---|---|---|---|
TiAlNi2 (mp-7187) | 0.0000 | 0.000 | 3 |
ScInPt2 (mp-20521) | 0.0000 | 0.000 | 3 |
MnAsPd2 (mp-12559) | 0.0000 | 0.559 | 3 |
InFeCo2 (mp-21211) | 0.0000 | 0.102 | 3 |
NbAlNi2 (mp-4813) | 0.0000 | 0.000 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
LiMgSnAu (mp-7554) | 0.0000 | 0.088 | 4 |
VFeCoGe (mp-1063914) | 0.0000 | 0.000 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.096 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
Mn3Si (mp-20211) | 0.0000 | 0.000 | 2 |
PrMg3 (mp-428) | 0.0000 | 0.023 | 2 |
AlFe3 (mp-2018) | 0.0000 | 0.004 | 2 |
K3Sb (mp-10159) | 0.0000 | 0.028 | 2 |
LiCd (mp-1437) | 0.0000 | 0.000 | 2 |
Sr (mp-95) | 0.0000 | 0.013 | 1 |
Yb (mp-71) | 0.0000 | 0.017 | 1 |
Fe (mp-13) | 0.0000 | 0.000 | 1 |
Nb (mp-75) | 0.0000 | 0.000 | 1 |
Li (mp-135) | 0.0000 | 0.005 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nd_3 Mg_pv |
Final Energy/Atom-2.5172 eV |
Corrected Energy-10.0687 eV
Uncorrected energy = -10.0687 eV
Corrected energy = -10.0687 eV
|
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)