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-2.532 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. |
Density4.28 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.784 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 180.0 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 299.9 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 239.9 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 239.9 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 239.9 |
SiC (mp-7631) | <1 1 0> | <1 0 1> | 156.3 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 299.9 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 299.9 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 293.6 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 0 1> | 156.3 |
C (mp-66) | <1 0 0> | <0 1 0> | 293.6 |
C (mp-66) | <1 1 0> | <0 0 1> | 239.9 |
C (mp-66) | <1 1 1> | <0 0 1> | 180.0 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 180.0 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 134.5 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 239.9 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 299.9 |
KP(HO2)2 (mp-23959) | <1 0 1> | <1 0 0> | 134.5 |
PbS (mp-21276) | <1 1 0> | <1 0 1> | 156.3 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 299.9 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 180.0 |
Ni (mp-23) | <1 0 0> | <0 1 1> | 284.4 |
Ni (mp-23) | <1 1 0> | <1 0 1> | 156.3 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 220.2 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 180.0 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 120.0 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 60.0 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 180.0 |
MoSe2 (mp-1634) | <1 1 0> | <0 0 1> | 180.0 |
MoSe2 (mp-1634) | <1 1 1> | <0 0 1> | 180.0 |
Ga2O3 (mp-886) | <0 1 0> | <0 1 1> | 284.4 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 180.0 |
Ga2O3 (mp-886) | <1 0 1> | <0 1 0> | 220.2 |
Ga2O3 (mp-886) | <1 1 0> | <0 1 1> | 284.4 |
Au (mp-81) | <1 0 0> | <0 1 0> | 293.6 |
Au (mp-81) | <1 1 0> | <0 0 1> | 120.0 |
Au (mp-81) | <1 1 1> | <0 0 1> | 60.0 |
WS2 (mp-224) | <0 0 1> | <0 1 1> | 284.4 |
C (mp-48) | <1 0 0> | <0 1 0> | 293.6 |
C (mp-48) | <1 1 0> | <0 1 0> | 293.6 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 180.0 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 299.9 |
ZrO2 (mp-2858) | <0 0 1> | <0 1 1> | 189.6 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 0 1> | 156.3 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 180.0 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 180.0 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 1> | 156.3 |
CdWO4 (mp-19387) | <0 1 0> | <0 1 1> | 189.6 |
CdWO4 (mp-19387) | <1 1 0> | <0 1 1> | 284.4 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 120.0 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NbSbF10 (mp-27472) | 0.4258 | 0.000 | 3 |
Os2O3F7 (mp-557132) | 0.2712 | 0.000 | 3 |
OsO2F3 (mp-557705) | 0.4532 | 0.021 | 3 |
OsO2F3 (mp-559897) | 0.4676 | 0.018 | 3 |
CrSbF10 (mp-566402) | 0.3211 | 0.000 | 3 |
TcSb(OF4)2 (mp-555059) | 0.3262 | 0.000 | 4 |
SbI(OF4)2 (mp-557917) | 0.5042 | 0.024 | 4 |
AsXe2O4F9 (mp-672342) | 0.5151 | 0.319 | 4 |
Te3WICl6 (mp-617352) | 0.5976 | 0.032 | 4 |
SbMoOF9 (mp-567264) | 0.5378 | 0.000 | 4 |
CrF5 (mp-639662) | 0.6238 | 0.000 | 2 |
NbI5 (mp-31487) | 0.5820 | 0.019 | 2 |
RhF5 (mp-540622) | 0.6230 | 0.031 | 2 |
OsF5 (mp-540830) | 0.6268 | 0.000 | 2 |
VF5 (mp-765218) | 0.6426 | 0.013 | 2 |
HgSb4C2(OF11)2 (mp-556903) | 0.7115 | 0.080 | 5 |
LiAl2H6ClO6 (mp-643655) | 0.6343 | 0.000 | 5 |
LiAl2H6BrO6 (mp-1097038) | 0.6354 | 0.000 | 5 |
Sb2Te3MoC4(OF3)4 (mp-579505) | 0.7468 | 0.251 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Re_pv Sb O F |
Final Energy/Atom-5.5677 eV |
Corrected Energy-272.8691 eV
-272.8691 eV = -267.2508 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)
|
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)