Final Magnetic Moment3.894 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.224 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.035 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. |
Density5.34 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCu2GeSe3 + FeSe2 + Fe3Ge + Cu |
Band Gap0.000 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 MauguinI42m [121] |
HallI 4 2 |
Point Group42m |
Crystal Systemtetragonal |
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 |
---|---|---|---|
Cr3GaP4 (mp-1079702) | 0.0360 | 0.523 | 3 |
AlCuTe2 (mp-8017) | 0.0472 | 0.000 | 3 |
Cu3AsS4 (mp-20545) | 0.0364 | 0.004 | 3 |
BC2N (mp-1079201) | 0.0400 | 0.886 | 3 |
Al3GaN4 (mp-1019378) | 0.0431 | 0.019 | 3 |
FeCu2SiSe4 (mp-1025510) | 0.0491 | 0.223 | 4 |
CoCu2GeS4 (mp-6498) | 0.0552 | 0.055 | 4 |
CoCu2GeS4 (mp-560428) | 0.0489 | 0.055 | 4 |
ZnCu2GeTe4 (mp-1078420) | 0.0397 | 0.005 | 4 |
ZnCu2GeSe4 (mp-10824) | 0.0416 | 0.004 | 4 |
Si7Ge (mp-1094056) | 0.0478 | 0.006 | 2 |
LiN (mp-1059612) | 0.0823 | 1.430 | 2 |
CoO (mp-715460) | 0.0826 | 0.000 | 2 |
BC7 (mp-1095030) | 0.0341 | 0.276 | 2 |
SiGe (mp-1096549) | 0.0479 | 0.066 | 2 |
Si (mp-149) | 0.0871 | 0.000 | 1 |
Sn (mp-117) | 0.0871 | 0.000 | 1 |
C (mp-66) | 0.0871 | 0.136 | 1 |
Ge (mp-32) | 0.0871 | 0.000 | 1 |
Se (mp-12771) | 0.0871 | 0.514 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Fe_pv Cu_pv Ge_d Se |
Final Energy/Atom-4.6323 eV |
Corrected Energy-38.9460 eV
Uncorrected energy = -37.0580 eV
Composition-based energy adjustment (-0.472 eV/atom x 4.0 atoms) = -1.8880 eV
Corrected energy = -38.9460 eV
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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)