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 OrderingUnknown |
Formation Energy / Atom-2.807 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. |
Density4.00 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.362 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 |
sign indicates spin ↑ ↓
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
BN (mp-984) | <1 0 0> | <1 0 1> | 251.5 |
BN (mp-984) | <1 1 0> | <1 0 0> | 170.7 |
BN (mp-984) | <1 1 1> | <1 0 0> | 170.7 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 -1> | 221.6 |
Al (mp-134) | <1 1 0> | <1 0 0> | 256.1 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 251.5 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 229.4 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 256.1 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 256.1 |
SiC (mp-7631) | <1 1 0> | <1 0 1> | 251.5 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 256.1 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 -1> | 221.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 246.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 85.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 170.7 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 256.1 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 251.5 |
C (mp-66) | <1 0 0> | <1 0 0> | 256.1 |
C (mp-66) | <1 1 0> | <0 0 1> | 164.4 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 170.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 256.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 85.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 221.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 125.7 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 256.1 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 1> | 125.7 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 164.4 |
Mg (mp-153) | <1 0 0> | <1 0 1> | 251.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 256.1 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 164.4 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 256.1 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 164.4 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 256.1 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 246.5 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 85.4 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 164.4 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 256.1 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 85.4 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 1> | 125.7 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 246.5 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 164.4 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 256.1 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 256.1 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 256.1 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 85.4 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | 85.4 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 1> | 125.7 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 164.4 |
WS2 (mp-224) | <1 0 0> | <1 0 -1> | 221.6 |
Si (mp-149) | <1 0 0> | <0 0 1> | 246.5 |
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 |
---|---|---|---|
KCrIO6 (mp-566379) | 0.5784 | 0.000 | 4 |
KPr(SO4)2 (mp-554057) | 0.6121 | 0.000 | 4 |
Rb2Bi(ClO4)5 (mp-557599) | 0.5856 | 0.000 | 4 |
KNd(SO4)2 (mp-865975) | 0.5830 | 0.016 | 4 |
Sn3PO4F3 (mp-546757) | 0.5905 | 0.000 | 4 |
CrO3 (mp-772550) | 0.7283 | 0.047 | 2 |
Mn2O7 (mp-554850) | 0.6765 | 0.305 | 2 |
SiI2 (mp-567711) | 0.7214 | 0.026 | 2 |
SnSO4 (mp-645709) | 0.5016 | 0.005 | 3 |
SnSO4 (mp-645774) | 0.4978 | 0.011 | 3 |
Sn5BF13 (mp-28271) | 0.4561 | 0.000 | 3 |
Na2Cr4O13 (mp-780184) | 0.5074 | 0.049 | 3 |
Te2SO7 (mp-4906) | 0.5158 | 0.000 | 3 |
RbSbS(O2F)2 (mp-554732) | 0.6637 | 0.000 | 5 |
CSCl(OF)3 (mp-558648) | 0.6975 | 0.082 | 5 |
Na4MnAl3Si3O16 (mp-694964) | 0.6941 | 0.004 | 5 |
CsUGa(PO5)2 (mp-559852) | 0.6800 | 0.000 | 5 |
PSN(Cl2O)2 (mp-557775) | 0.5774 | 0.125 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points16 |
U Values-- |
PseudopotentialsVASP PAW: B F Sn_d |
Final Energy/Atom-5.2298 eV |
Corrected Energy-271.9519 eV
-271.9519 eV = -271.9519 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)