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-2.394 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.017 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. |
Density3.57 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToGeF2 |
Band Gap4.197 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological Classificationtrivial*
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SubclassificationLCEBR†
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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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
AuClO2 (mp-997018) | 0.6909 | 0.251 | 3 |
CsHC2 (mp-31476) | 0.7374 | 0.429 | 3 |
As(CN)3 (mp-623837) | 0.4837 | 0.500 | 3 |
P(CN)3 (mp-622020) | 0.5321 | 0.655 | 3 |
As(CN)3 (mp-608317) | 0.6733 | 0.585 | 3 |
AgCNO (mp-6814) | 0.6618 | 0.726 | 4 |
Fe3C9Se2O9 (mp-629560) | 0.6643 | 0.650 | 4 |
BiOs2(CO)6 (mp-616249) | 0.4976 | 0.220 | 4 |
Fe3Te2(CO)9 (mp-652337) | 0.6373 | 0.676 | 4 |
BiRu2(CO)6 (mp-652854) | 0.5339 | 0.208 | 4 |
ICl (mp-568024) | 0.7260 | 0.009 | 2 |
HgH2C6(NCl2)2 (mp-698360) | 0.7477 | 1.250 | 5 |
Fe2Te2Ru2(CO)11 (mp-651724) | 0.7405 | 0.460 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ge_d F |
Final Energy/Atom-4.8818 eV |
Corrected Energy-58.5812 eV
-58.5812 eV = -58.5812 eV (uncorrected energy)
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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)