Final Magnetic Moment0.021 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-2.198 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. |
Density3.47 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.970 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 239.9 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 313.6 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 313.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 239.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 80.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 239.9 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 239.9 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 239.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 239.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 159.9 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 159.9 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 239.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 239.9 |
SiC (mp-7631) | <1 0 0> | <0 1 0> | 235.2 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 80.0 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 239.9 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 239.9 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 235.2 |
C (mp-66) | <1 1 0> | <0 0 1> | 159.9 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 159.9 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 313.6 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <0 0 1> | 159.9 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 319.9 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 159.9 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 235.2 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 239.9 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 239.9 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 239.9 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 319.9 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 159.9 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 239.9 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 159.9 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 159.9 |
Ga2O3 (mp-886) | <1 0 1> | <0 1 0> | 235.2 |
WS2 (mp-224) | <1 0 1> | <0 1 0> | 235.2 |
Si (mp-149) | <1 0 0> | <0 0 1> | 239.9 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 159.9 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 319.9 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 239.9 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 319.9 |
TiO2 (mp-390) | <1 1 0> | <0 0 1> | 159.9 |
ZnO (mp-2133) | <0 0 1> | <0 1 0> | 235.2 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 319.9 |
GaTe (mp-542812) | <1 0 0> | <0 0 1> | 319.9 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 80.0 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 80.0 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 159.9 |
ZnO (mp-2133) | <1 1 0> | <0 0 1> | 239.9 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | 159.9 |
LiAlO2 (mp-3427) | <1 0 0> | <0 0 1> | 239.9 |
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 |
---|---|---|---|
SbClF10 (mp-29940) | 0.5149 | 0.000 | 3 |
As(IF2)3 (mp-27445) | 0.4569 | 0.000 | 3 |
NbSbF10 (mp-27472) | 0.5259 | 0.000 | 3 |
NbCl4F (mp-707060) | 0.5600 | 0.000 | 3 |
Sb2BrF15 (mp-556436) | 0.1855 | 0.003 | 3 |
AsN(OF3)2 (mp-611316) | 0.5865 | 0.035 | 4 |
AsXe2O4F9 (mp-672342) | 0.5483 | 0.319 | 4 |
Sb2IBr2F11 (mp-560928) | 0.5945 | 0.000 | 4 |
CuSb2(XeF5)4 (mp-554497) | 0.5558 | 0.000 | 4 |
SbMoOF9 (mp-567264) | 0.5078 | 0.000 | 4 |
TaF5 (mp-561197) | 0.4525 | 0.000 | 2 |
MoF5 (mp-555649) | 0.4597 | 0.078 | 2 |
UO5 (mp-1072461) | 0.5735 | 0.580 | 2 |
NbF5 (mp-18687) | 0.4515 | 0.000 | 2 |
MoF5 (mp-608126) | 0.4551 | 0.078 | 2 |
K3CrC5N6O (mp-705039) | 0.6611 | 0.423 | 5 |
Rb2PtC4(BrN2)2 (mp-571526) | 0.5513 | 0.219 | 5 |
K2PtC4(BrN2)2 (mp-568299) | 0.5544 | 0.225 | 5 |
Sb2OsC4(OF3)4 (mp-559010) | 0.6414 | 0.057 | 5 |
Tl2FeC5N6O (mp-654305) | 0.6507 | 0.465 | 5 |
K3WC4N4OF (mp-651173) | 0.7079 | 0.255 | 6 |
Tl2HPtC5N5O (mp-601902) | 0.7383 | 0.248 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sb Br F |
Final Energy/Atom-3.9319 eV |
Corrected Energy-283.0970 eV
-283.0970 eV = -283.0970 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)