Final Magnetic Moment0.002 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-0.675 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.064 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. |
Density6.58 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLa4Ge7 + Ge |
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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 171.1 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 114.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 253.9 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 186.5 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 126.9 |
Al (mp-134) | <1 1 0> | <0 0 1> | 253.9 |
LiTaO3 (mp-3666) | <1 1 0> | <0 0 1> | 126.9 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 229.4 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 114.7 |
SiC (mp-8062) | <1 0 0> | <0 1 0> | 114.7 |
Ni (mp-23) | <1 1 1> | <0 1 1> | 171.1 |
LiAlO2 (mp-3427) | <1 1 0> | <1 0 -1> | 186.5 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 -1> | 186.5 |
SiC (mp-11714) | <1 0 1> | <0 1 0> | 229.4 |
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 |
---|---|---|---|
Ho3CrB7 (mp-31046) | 0.6659 | 0.007 | 3 |
Er3CrB7 (mp-14503) | 0.6614 | 0.004 | 3 |
Tm3ReB7 (mp-865404) | 0.6644 | 0.000 | 3 |
Y3B7W (mp-14373) | 0.6471 | 0.000 | 3 |
Ho3ReB7 (mp-973395) | 0.6678 | 0.000 | 3 |
Dy10Si17 (mp-569825) | 0.5200 | 0.000 | 2 |
Ho10Si17 (mp-569851) | 0.5330 | 0.000 | 2 |
Pr4Ge7 (mp-867190) | 0.5719 | 0.000 | 2 |
Nd3Ge5 (mp-2015) | 0.7026 | 0.000 | 2 |
Nd4Ge7 (mp-29778) | 0.5979 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La Ge_d |
Final Energy/Atom-5.4052 eV |
Corrected Energy-367.5565 eV
-367.5565 eV = -367.5565 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)