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-0.498 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. |
Density3.30 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.210 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 MauguinP21/c [14] |
Hall-P 2ybc |
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> | 296.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 296.8 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 179.3 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 179.3 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 268.9 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 296.8 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 89.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 268.9 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 296.8 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 197.9 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 98.9 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 268.9 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 268.9 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 268.9 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 179.3 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 268.9 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 193.0 |
SiC (mp-8062) | <1 1 0> | <1 0 0> | 296.8 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 89.6 |
TiO2 (mp-390) | <1 1 0> | <0 0 1> | 268.9 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 89.6 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 268.9 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 98.9 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 296.8 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 296.8 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 268.9 |
Al2O3 (mp-1143) | <1 0 0> | <0 1 0> | 193.0 |
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 |
---|---|---|---|
Na2Al2Sb3 (mp-30039) | 0.2991 | 0.000 | 3 |
K2In2As3 (mp-21741) | 0.3801 | 0.000 | 3 |
K2Cd2Te3 (mp-571637) | 0.4580 | 0.000 | 3 |
K2In2Sb3 (mp-579637) | 0.4191 | 0.000 | 3 |
Na2Ga2As3 (mp-15431) | 0.2043 | 0.000 | 3 |
SrLi4NiO4 (mp-778288) | 0.5271 | 0.263 | 4 |
BaLi4NiO4 (mp-776790) | 0.5472 | 0.105 | 4 |
K3Na2InO4 (mp-553975) | 0.6054 | 0.000 | 4 |
LiCaGaN2 (mp-570948) | 0.6078 | 0.000 | 4 |
LiCaAlN2 (mp-1020031) | 0.5098 | 0.000 | 4 |
Mg3Si4 (mp-1075152) | 0.6002 | 0.150 | 2 |
Mg5Si9 (mp-1075658) | 0.5573 | 0.198 | 2 |
Mg5Si9 (mp-1075664) | 0.6318 | 0.219 | 2 |
Mg5Si9 (mp-1075719) | 0.6226 | 0.226 | 2 |
Mg5Si9 (mp-1075724) | 0.5136 | 0.253 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Al As |
Final Energy/Atom-3.9395 eV |
Corrected Energy-220.6099 eV
Uncorrected energy = -220.6099 eV
Corrected energy = -220.6099 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)