Final Magnetic Moment0.000 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-1.107 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. |
Density4.82 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.630 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 MauguinCc [9] |
HallC 2yc |
Point Groupm |
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] |
---|---|---|---|
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 79.0 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 79.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 316.2 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 147.0 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 79.0 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 250.3 |
Te2W (mp-22693) | <1 0 1> | <0 1 1> | 192.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 175.8 |
Te2W (mp-22693) | <1 0 0> | <0 1 1> | 192.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 175.8 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 158.1 |
Te2Mo (mp-602) | <1 1 0> | <0 1 1> | 192.8 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 123.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 237.1 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 158.1 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 0> | 237.1 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 0> | 123.9 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 123.9 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 237.1 |
C (mp-66) | <1 0 0> | <0 1 0> | 316.2 |
GdScO3 (mp-5690) | <1 1 0> | <0 1 0> | 316.2 |
PbS (mp-21276) | <1 0 0> | <0 1 0> | 316.2 |
InP (mp-20351) | <1 0 0> | <0 1 0> | 316.2 |
TbScO3 (mp-31119) | <1 1 0> | <0 1 0> | 316.2 |
Ni (mp-23) | <1 0 0> | <0 1 0> | 158.1 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 158.1 |
BaTiO3 (mp-5986) | <0 0 1> | <0 1 0> | 79.0 |
PbSe (mp-2201) | <1 0 0> | <0 1 0> | 79.0 |
NdGaO3 (mp-3196) | <0 0 1> | <0 1 0> | 158.1 |
NdGaO3 (mp-3196) | <1 1 0> | <0 1 0> | 316.2 |
Au (mp-81) | <1 0 0> | <0 1 0> | 158.1 |
CdSe (mp-2691) | <1 0 0> | <0 1 0> | 79.0 |
NaCl (mp-22862) | <1 0 0> | <0 1 0> | 158.1 |
YAlO3 (mp-3792) | <0 1 1> | <0 1 0> | 237.1 |
YAlO3 (mp-3792) | <1 0 1> | <1 1 0> | 147.0 |
CsI (mp-614603) | <1 0 0> | <0 1 0> | 316.2 |
CaCO3 (mp-3953) | <1 1 0> | <0 1 0> | 158.1 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <0 1 0> | 158.1 |
MgF2 (mp-1249) | <1 1 1> | <0 1 0> | 237.1 |
GaSb (mp-1156) | <1 0 0> | <0 1 0> | 79.0 |
SrTiO3 (mp-4651) | <1 1 0> | <0 1 0> | 316.2 |
SrTiO3 (mp-4651) | <0 0 1> | <0 1 0> | 158.1 |
Fe2O3 (mp-24972) | <1 1 0> | <1 0 0> | 123.9 |
ZnTe (mp-2176) | <1 0 0> | <0 1 0> | 79.0 |
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 |
---|---|---|---|
NdAs2 (mp-13961) | 0.6436 | 0.013 | 2 |
LaAs2 (mp-29815) | 0.5709 | 0.000 | 2 |
PrP2 (mp-1095637) | 0.4967 | 0.001 | 2 |
K2Se3 (mp-7670) | 0.7063 | 0.000 | 2 |
CeP2 (mp-568080) | 0.5491 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La P |
Final Energy/Atom-6.3608 eV |
Corrected Energy-152.6594 eV
-152.6594 eV = -152.6594 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)