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-0.350 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. |
Density4.84 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.407 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) | <1 0 1> | <1 0 -1> | 230.7 |
Te2W (mp-22693) | <1 1 0> | <1 0 -1> | 115.3 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 108.0 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 230.7 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 216.0 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 216.0 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 101.8 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 108.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 216.0 |
BN (mp-984) | <1 0 0> | <1 0 -1> | 115.3 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 216.0 |
SiC (mp-7631) | <1 0 0> | <1 0 -1> | 230.7 |
MgO (mp-1265) | <1 1 0> | <1 0 -1> | 230.7 |
C (mp-66) | <1 0 0> | <1 0 0> | 216.0 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 108.0 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 216.0 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 203.5 |
C (mp-48) | <1 0 0> | <1 0 -1> | 115.3 |
ZrO2 (mp-2858) | <1 1 -1> | <1 0 -1> | 230.7 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 -1> | 230.7 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 -1> | 115.3 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 203.5 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 108.0 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 108.0 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 101.8 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 1> | 175.3 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 108.0 |
LiAlO2 (mp-3427) | <1 1 0> | <1 0 -1> | 230.7 |
TiO2 (mp-390) | <0 0 1> | <1 0 -1> | 115.3 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 0> | 108.0 |
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 |
---|---|---|---|
K5(AsPb)3 (mp-646920) | 0.6398 | 0.000 | 3 |
Nb(SeCl)2 (mp-27361) | 0.5747 | 0.008 | 3 |
Nb(SeBr)2 (mp-569623) | 0.6294 | 0.003 | 3 |
La5Al3Ni2 (mp-569071) | 0.6443 | 0.000 | 3 |
Nb(SeBr)2 (mp-541667) | 0.6311 | 0.000 | 3 |
LiP (mp-9588) | 0.4988 | 0.000 | 2 |
RbSb (mp-7444) | 0.5303 | 0.000 | 2 |
RbBi (mp-31105) | 0.2514 | 0.000 | 2 |
MgSi (mp-1073721) | 0.5109 | 0.147 | 2 |
KSb (mp-1536) | 0.5230 | 0.000 | 2 |
Rb (mp-640416) | 0.6682 | 0.057 | 1 |
U (mp-1077335) | 0.7019 | 0.282 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Bi |
Final Energy/Atom-2.8501 eV |
Corrected Energy-91.2029 eV
-91.2029 eV = -91.2029 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)