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-0.164 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.041 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. |
Density2.75 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToKGe |
Band Gap0.911 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 MauguinP43n [218] |
HallP 4n 2 3 |
Point Group43m |
Crystal Systemcubic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-66) | <1 0 0> | <1 0 0> | 167.1 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 167.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 167.1 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 167.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 167.1 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 167.1 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 167.1 |
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 |
---|---|---|---|
GdMnGe (mp-613677) | 0.4691 | 0.176 | 3 |
MnCuAs (mp-20107) | 0.5384 | 0.093 | 3 |
MnCuP (mp-20203) | 0.5149 | 0.215 | 3 |
Ba2LaI7 (mp-755770) | 0.5226 | 0.064 | 3 |
CaSn2Ir (mp-11957) | 0.5673 | 0.000 | 3 |
LiYb2InGe2 (mp-977355) | 0.6469 | 0.000 | 4 |
Sr2LiInGe2 (mp-571617) | 0.6219 | 0.000 | 4 |
LiCa2InGe2 (mp-570850) | 0.6428 | 0.000 | 4 |
KSi (mp-1217) | 0.1670 | 0.000 | 2 |
RbSi (mp-1074) | 0.2679 | 0.000 | 2 |
RbGe (mp-1888) | 0.1201 | 0.038 | 2 |
CsSn (mp-571056) | 0.0808 | 0.000 | 2 |
CsGe (mp-1273) | 0.2232 | 0.031 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Ge_d |
Final Energy/Atom-3.0278 eV |
Corrected Energy-193.7819 eV
-193.7819 eV = -193.7819 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)