Final Magnetic Moment0.004 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-0.267 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. |
Density5.96 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.198 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 MauguinPnnm [58] |
Hall-P 2 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 1 0> | 216.8 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 289.0 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 289.0 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 289.0 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 289.0 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 289.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 176.1 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 289.0 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 289.0 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 289.0 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 289.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 176.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 176.1 |
Bi2Te3 (mp-34202) | <1 0 0> | <0 1 0> | 144.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 176.1 |
BN (mp-984) | <1 1 0> | <0 0 1> | 293.4 |
BN (mp-984) | <1 1 1> | <0 0 1> | 176.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 117.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 289.0 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 293.4 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 1> | 279.3 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 176.1 |
TeO2 (mp-2125) | <0 1 0> | <0 1 1> | 279.3 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 117.4 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 1> | 279.3 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 234.7 |
MgO (mp-1265) | <1 1 1> | <0 1 0> | 289.0 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 176.1 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 289.0 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 289.0 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 144.5 |
C (mp-66) | <1 1 1> | <0 1 0> | 289.0 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 176.1 |
GaP (mp-2490) | <1 1 1> | <0 1 0> | 216.8 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 176.1 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 293.4 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 176.1 |
PbSe (mp-2201) | <1 1 0> | <0 1 0> | 289.0 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 293.4 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 176.1 |
SiC (mp-11714) | <1 0 1> | <0 1 0> | 289.0 |
Si (mp-149) | <1 1 0> | <0 0 1> | 176.1 |
Au (mp-81) | <1 0 0> | <0 0 1> | 176.1 |
CdSe (mp-2691) | <1 1 0> | <0 1 0> | 289.0 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 117.4 |
Fe2O3 (mp-24972) | <1 0 0> | <0 1 1> | 279.3 |
C (mp-48) | <0 0 1> | <0 0 1> | 293.4 |
C (mp-48) | <1 1 0> | <0 0 1> | 293.4 |
NaCl (mp-22862) | <1 1 0> | <0 0 1> | 176.1 |
NaCl (mp-22862) | <1 1 1> | <0 1 0> | 216.8 |
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 |
---|---|---|---|
Li3BiS3 (mp-753444) | 0.4844 | 0.059 | 3 |
Li4CoO4 (mp-779940) | 0.5585 | 0.098 | 3 |
TaAg7S6 (mp-620369) | 0.5714 | 0.007 | 3 |
Na2SnSe3 (mp-568543) | 0.5315 | 0.013 | 3 |
Li7NbS6 (mp-768982) | 0.5245 | 0.069 | 3 |
SnHg6(P2Cl3)2 (mp-568612) | 0.6336 | 0.000 | 4 |
Li6Ti2S6O (mp-770212) | 0.5633 | 0.051 | 4 |
Na3CuSnSe4 (mp-623030) | 0.6224 | 0.017 | 4 |
EuCu2SnS4 (mp-555984) | 0.6081 | 0.035 | 4 |
Na2Li2FeO4 (mp-25538) | 0.6223 | 0.193 | 4 |
Bi2O3 (mp-23262) | 0.5596 | 0.000 | 2 |
MgSi2 (mp-1073530) | 0.5671 | 0.234 | 2 |
MgSi2 (mp-1073539) | 0.5576 | 0.182 | 2 |
Li3P7 (mp-28336) | 0.5806 | 0.000 | 2 |
In4Se3 (mp-19932) | 0.2882 | 0.027 | 2 |
Sr2AlGaNi2O7 (mvc-377) | 0.7497 | 0.158 | 5 |
Sr2AlGaCo2O7 (mvc-3397) | 0.7190 | 0.319 | 5 |
Sr2AlGaFe2O7 (mvc-13325) | 0.6912 | 0.120 | 5 |
LiCaMgSiN3 (mp-1020108) | 0.5872 | 0.000 | 5 |
Si (mp-676011) | 0.5476 | 0.445 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: In_d Te |
Final Energy/Atom-3.1868 eV |
Corrected Energy-89.2294 eV
-89.2294 eV = -89.2294 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)