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 / Atom1.121 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom1.121 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. |
Density1.87 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToC |
Band Gap0.657 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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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) |
|||||
---|---|---|---|---|---|
878 | -1 | 151 | 0 | 0 | 0 |
-1 | 6 | -1 | 0 | 0 | 0 |
151 | -1 | 878 | 0 | 0 | 0 |
0 | 0 | 0 | 1 | 0 | 0 |
0 | 0 | 0 | 0 | 357 | 0 |
0 | 0 | 0 | 0 | 0 | 2 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
1.2 | 0.2 | -0.2 | 0 | 0 | 0 |
0.2 | 171.0 | 0.1 | 0 | 0 | 0 |
-0.2 | 0.1 | 1.2 | 0 | 0 | 0 |
0 | 0 | 0 | 711.0 | 0 | 0 |
0 | 0 | 0 | 0 | 2.8 | 0 |
0 | 0 | 0 | 0 | 0 | 652.4 |
Shear Modulus GV180 GPa |
Bulk Modulus KV229 GPa |
Shear Modulus GR3 GPa |
Bulk Modulus KR6 GPa |
Shear Modulus GVRH91 GPa |
Bulk Modulus KVRH117 GPa |
Elastic Anisotropy320.52 |
Poisson's Ratio0.19 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Be(CN)2 (mp-35687) | 0.5457 | 0.226 | 3 |
Zn(CN)2 (mp-35751) | 0.5257 | 0.254 | 3 |
Zn(CN)2 (mp-5245) | 0.5564 | 0.255 | 3 |
AlPO4 (mp-545974) | 0.5055 | 0.011 | 3 |
Mg(CN)2 (mp-36940) | 0.5517 | 0.400 | 3 |
CuCSN (mp-672285) | 0.5583 | 0.157 | 4 |
CuCSN (mp-553972) | 0.5731 | 0.170 | 4 |
CuCSN (mp-559044) | 0.5583 | 0.157 | 4 |
ZnAu2(CN)4 (mp-647252) | 0.5705 | 0.198 | 4 |
CoAu2(CN)4 (mp-570037) | 0.5978 | 0.246 | 4 |
CrN2 (mp-1014342) | 0.6210 | 0.338 | 2 |
CeSe2 (mp-1080296) | 0.6287 | 0.539 | 2 |
CeSe2 (mp-1080351) | 0.5389 | 0.538 | 2 |
CrN2 (mp-1097042) | 0.6297 | 0.338 | 2 |
CrN2 (mp-1097738) | 0.6025 | 0.339 | 2 |
ZnCdC4(SeN)4 (mp-542942) | 0.7485 | 0.233 | 5 |
C (mp-1095633) | 0.5271 | 0.997 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: C |
Final Energy/Atom-8.1053 eV |
Corrected Energy-97.2637 eV
-97.2637 eV = -97.2637 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)