Final Magnetic Moment3.000 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-3.870 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. |
Density6.69 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 271.3 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 271.3 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 111.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 271.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 111.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 271.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 249.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 271.3 |
BN (mp-984) | <1 0 1> | <1 1 -1> | 140.8 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 223.2 |
Bi2Se3 (mp-541837) | <1 0 1> | <0 1 0> | 257.8 |
BN (mp-984) | <1 1 1> | <1 0 0> | 271.3 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 -1> | 111.6 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 90.4 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 257.8 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 257.8 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 271.3 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 257.8 |
C (mp-66) | <1 1 0> | <0 1 0> | 257.8 |
KP(HO2)2 (mp-23959) | <1 0 1> | <0 0 1> | 138.0 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 271.3 |
KP(HO2)2 (mp-23959) | <1 1 0> | <0 0 1> | 138.0 |
PbS (mp-21276) | <1 0 0> | <0 1 0> | 257.8 |
Ni (mp-23) | <1 0 0> | <1 0 -1> | 111.6 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 271.3 |
SiC (mp-11714) | <0 0 1> | <0 1 0> | 257.8 |
SiC (mp-11714) | <1 0 0> | <1 0 -1> | 223.2 |
SiC (mp-11714) | <1 1 0> | <1 0 -1> | 111.6 |
SiC (mp-11714) | <1 0 1> | <1 0 -1> | 223.2 |
Au (mp-81) | <1 1 0> | <1 0 -1> | 223.2 |
C (mp-48) | <1 0 0> | <0 1 0> | 171.9 |
C (mp-48) | <1 1 1> | <1 0 0> | 271.3 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 -1> | 111.6 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 -1> | 111.6 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 -1> | 111.6 |
SiC (mp-8062) | <1 1 1> | <1 0 0> | 271.3 |
ZnO (mp-2133) | <1 1 1> | <0 1 0> | 257.8 |
MgF2 (mp-1249) | <0 0 1> | <1 0 -1> | 111.6 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 271.3 |
Cu (mp-30) | <1 1 0> | <1 0 -1> | 111.6 |
GaTe (mp-542812) | <1 0 0> | <1 0 0> | 90.4 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 271.3 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 0> | 271.3 |
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 |
---|---|---|---|
BaYF5 (mp-752675) | 0.6545 | 0.000 | 3 |
CeSmI4 (mp-570470) | 0.7362 | 0.080 | 3 |
CeNdI4 (mp-570728) | 0.7261 | 0.081 | 3 |
Cu2PPd2 (mp-1001022) | 0.7229 | 0.004 | 3 |
UF4 (mp-287) | 0.1186 | 0.000 | 2 |
HfF4 (mp-31033) | 0.0602 | 0.000 | 2 |
ThF4 (mp-31034) | 0.0952 | 0.000 | 2 |
CeF4 (mp-542001) | 0.0848 | 0.000 | 2 |
NpF4 (mp-864802) | 0.3951 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Np F |
Final Energy/Atom-7.5959 eV |
Corrected Energy-227.8784 eV
-227.8784 eV = -227.8784 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)