Final Magnetic Moment0.004 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-0.512 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. |
Density5.05 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/m [12] |
Hall-C 2y |
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] |
---|---|---|---|
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 105.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 274.8 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 281.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 245.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 245.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 175.7 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 316.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 245.9 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 210.8 |
Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 274.8 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 254.5 |
Te2Mo (mp-602) | <1 0 0> | <1 0 -1> | 274.8 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 245.9 |
GaSe (mp-1943) | <0 0 1> | <1 0 1> | 254.5 |
BN (mp-984) | <0 0 1> | <1 0 0> | 70.3 |
BN (mp-984) | <1 0 0> | <1 0 0> | 140.5 |
BN (mp-984) | <1 0 1> | <1 0 0> | 210.8 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 70.3 |
Al (mp-134) | <1 1 1> | <1 0 0> | 210.8 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 316.2 |
TeO2 (mp-2125) | <1 1 1> | <1 0 -1> | 206.1 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 140.5 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 210.8 |
C (mp-66) | <1 0 0> | <1 0 0> | 316.2 |
C (mp-66) | <1 1 0> | <1 0 -1> | 274.8 |
C (mp-66) | <1 1 1> | <1 0 0> | 70.3 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 245.9 |
GaP (mp-2490) | <1 1 1> | <1 0 0> | 105.4 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 175.7 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 245.9 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 351.3 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 281.0 |
InSb (mp-20012) | <1 1 0> | <1 0 1> | 254.5 |
PbSe (mp-2201) | <1 0 0> | <1 0 -1> | 274.8 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 316.2 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 245.9 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 316.2 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 175.7 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 245.9 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 281.0 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 254.5 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 210.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 316.2 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 316.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 175.7 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 175.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 169.6 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 70.3 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 281.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 351.3 |
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 |
---|---|---|---|
UCoSi (mp-20811) | 0.5766 | 0.078 | 3 |
NdSiGe (mp-1077182) | 0.4652 | 0.042 | 3 |
CeAsRh (mp-10478) | 0.5856 | 0.000 | 3 |
Ba2LiSi3 (mp-15521) | 0.6293 | 0.000 | 3 |
PrSiGe (mp-1077510) | 0.4939 | 0.031 | 3 |
CeGe2 (mp-21055) | 0.5919 | 0.114 | 2 |
PuGe2 (mp-1016) | 0.6003 | 0.690 | 2 |
PrGe2 (mp-1077183) | 0.4534 | 0.044 | 2 |
PrGe2 (mp-11722) | 0.5816 | 0.045 | 2 |
CeGe2 (mp-917642) | 0.5429 | 0.114 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Eu Si |
Final Energy/Atom-6.9727 eV |
Corrected Energy-83.2468 eV
Uncorrected energy = -83.6728 eV
Composition-based energy adjustment (0.071 eV/atom x 6.0 atoms) = 0.4260 eV
Corrected energy = -83.2468 eV
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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)