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-0.118 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. |
Density5.00 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.625 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 MauguinC2/m [12] |
Hall-C 2y |
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%)
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.
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
8.32 | -0.00 | 0.29 |
-0.00 | 22.27 | -0.00 |
0.29 | -0.00 | 20.78 |
Dielectric Tensor εij (total) |
||
---|---|---|
10.01 | -0.00 | -2.10 |
-0.00 | 76.27 | -0.00 |
-2.10 | -0.00 | 87.50 |
Polycrystalline dielectric constant
εpoly∞
17.13
|
Polycrystalline dielectric constant
εpoly
57.93
|
Refractive Index n4.14 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BaCa2I6 (mp-753716) | 0.5569 | 0.097 | 3 |
Pr7FeI12 (mp-638650) | 0.5283 | 0.001 | 3 |
Te7As5I (mp-541032) | 0.4842 | 0.030 | 3 |
Sc7NCl12 (mp-29579) | 0.5069 | 0.001 | 3 |
InSbS3 (mp-21365) | 0.5481 | 0.000 | 3 |
Li2NbOF5 (mp-755505) | 0.6833 | 0.008 | 4 |
SrLa6OsI12 (mp-567419) | 0.6237 | 0.000 | 4 |
Li2VOF5 (mp-765925) | 0.6788 | 0.003 | 4 |
NaLa6OsI12 (mp-569905) | 0.5685 | 0.000 | 4 |
FeBiSbS4 (mp-601716) | 0.6144 | 0.170 | 4 |
V2H (mp-642659) | 0.6831 | 0.000 | 2 |
CoCl2 (mp-632413) | 0.6657 | 0.024 | 2 |
CdCl2 (mp-695850) | 0.6450 | 0.002 | 2 |
Te3As2 (mp-484) | 0.2787 | 0.000 | 2 |
Ca2Zn (mp-1039208) | 0.6712 | 0.163 | 2 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: As Se |
Final Energy/Atom-4.0794 eV |
Corrected Energy-40.7941 eV
-40.7941 eV = -40.7941 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)