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 / Atom0.020 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.020 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. |
Density8.86 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToHg |
Band Gap1.474 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%)
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
7 | 4 | 4 | 0 | 0 | 0 |
4 | 10 | 4 | 0 | 0 | 0 |
4 | 4 | 14 | 0 | 0 | 0 |
0 | 0 | 0 | 4 | 0 | 0 |
0 | 0 | 0 | 0 | 2 | 0 |
0 | 0 | 0 | 0 | 0 | 4 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
203.1 | -66.2 | -33.1 | 0.1 | 0 | 0 |
-66.2 | 134 | -22.8 | -0.2 | 0 | 0 |
-33.1 | -22.8 | 86.7 | -0.2 | 0 | 0 |
0.1 | -0.2 | -0.2 | 276.9 | 0 | 0 |
0 | 0 | 0 | 0 | 484.5 | -0.2 |
0 | 0 | 0 | 0 | -0.2 | 225.9 |
Shear Modulus GV3 GPa |
Bulk Modulus KV6 GPa |
Shear Modulus GR3 GPa |
Bulk Modulus KR6 GPa |
Shear Modulus GVRH3 GPa |
Bulk Modulus KVRH6 GPa |
Elastic Anisotropy0.75 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CeCu4Sn (mp-655580) | 0.5971 | 0.291 | 3 |
CsMg6Ga (mp-1016475) | 0.7314 | 0.301 | 3 |
Tl5Se2Cl (mp-28920) | 0.6979 | 0.000 | 3 |
Mn2FeGe5 (mp-1094148) | 0.6396 | 0.000 | 3 |
CrP2 (mp-7291) | 0.5836 | 0.000 | 2 |
Ga17Rh10 (mp-30665) | 0.6486 | 0.000 | 2 |
Ni3Se2 (mp-2056) | 0.5914 | 0.000 | 2 |
Ni3S2 (mp-362) | 0.6085 | 0.000 | 2 |
Mn3Ge5 (mp-1097859) | 0.6545 | 0.000 | 2 |
Ta (mp-1095086) | 0.5261 | 1.329 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hg |
Final Energy/Atom-0.2833 eV |
Corrected Energy-1.6996 eV
Uncorrected energy = -1.6996 eV
Corrected energy = -1.6996 eV
|
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)