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-0.969 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. |
Density3.43 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.601 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 |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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> | 183.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 101.2 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 330.9 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 257.4 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 294.1 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 294.1 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 202.4 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 257.4 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 257.4 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 110.3 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 147.1 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 330.9 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 242.6 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 294.1 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 220.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 190.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 330.9 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 110.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 183.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 257.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 101.2 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 330.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 330.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 183.8 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 257.4 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 117.5 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 330.9 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 215.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 101.2 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 330.9 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 330.9 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 330.9 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 183.8 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 330.9 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 257.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 294.1 |
GaSe (mp-1943) | <1 1 0> | <1 0 -1> | 117.5 |
BN (mp-984) | <0 0 1> | <0 1 0> | 147.1 |
BN (mp-984) | <1 0 1> | <0 1 0> | 294.1 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 294.1 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 202.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 257.4 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 294.1 |
Al (mp-134) | <1 0 0> | <0 1 0> | 330.9 |
Al (mp-134) | <1 1 0> | <0 1 0> | 183.8 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 257.4 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 330.9 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 294.1 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 220.6 |
TeO2 (mp-2125) | <0 1 1> | <1 0 -1> | 235.0 |
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 |
---|---|---|---|
Na2SnSe3 (mp-568543) | 0.5586 | 0.013 | 3 |
Li2BiS3 (mp-768229) | 0.5387 | 0.073 | 3 |
Ca(CoO2)2 (mvc-7741) | 0.4499 | 0.320 | 3 |
Ca(FeO2)2 (mvc-8188) | 0.5774 | 0.160 | 3 |
CaCoO2 (mvc-13795) | 0.5576 | 0.274 | 3 |
LiMn3(O2F)2 (mp-767123) | 0.6466 | 0.093 | 4 |
Li6FeO5F (mp-765049) | 0.6317 | 0.088 | 4 |
Li7VO5F (mp-764214) | 0.6241 | 0.081 | 4 |
Li6Fe(O2F)2 (mp-777322) | 0.6486 | 0.093 | 4 |
Li2V(OF)2 (mp-764705) | 0.5979 | 0.215 | 4 |
Sr4N3 (mp-685023) | 0.6249 | 0.191 | 2 |
Cr3N4 (mp-1014365) | 0.6406 | 0.191 | 2 |
Ti3N4 (mp-1080192) | 0.6216 | 0.101 | 2 |
In4Te3 (mp-617281) | 0.6498 | 0.000 | 2 |
Ti9O10 (mp-32813) | 0.6043 | 0.196 | 2 |
Li4MnV(WO6)2 (mp-761440) | 0.6771 | 0.049 | 5 |
Li4NbTe2WO12 (mp-763988) | 0.6809 | 0.075 | 5 |
Li4VTe(WO6)2 (mp-778316) | 0.6834 | 0.056 | 5 |
LaZnFeBiO6 (mvc-9044) | 0.7259 | 0.344 | 5 |
LaZnCrCuO6 (mvc-9926) | 0.6969 | 0.294 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Cu_pv Sb S |
Final Energy/Atom-4.0085 eV |
Corrected Energy-120.1993 eV
-120.1993 eV = -112.2378 eV (uncorrected energy) - 7.9615 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)