Final Magnetic Moment0.073 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-0.661 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density8.39 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 1 0> | 232.6 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 232.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 294.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 122.1 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 168.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 168.6 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 168.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 176.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 135.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 122.1 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 235.9 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 260.8 |
GaSe (mp-1943) | <1 0 0> | <0 1 1> | 130.4 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 168.6 |
BN (mp-984) | <1 1 0> | <1 0 1> | 135.6 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 235.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 294.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 59.0 |
BN (mp-984) | <1 1 1> | <0 0 1> | 235.9 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 168.6 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 235.9 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 294.9 |
SiC (mp-7631) | <1 0 0> | <0 1 0> | 232.6 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 244.1 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 168.6 |
SiC (mp-7631) | <1 1 1> | <0 0 1> | 235.9 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 235.9 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 232.6 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 232.6 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 176.9 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 168.6 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 1> | 135.6 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 176.9 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 294.9 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 294.9 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 168.6 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 122.1 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 1> | 135.6 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 122.1 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 176.9 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 122.1 |
Ni (mp-23) | <1 1 0> | <0 1 1> | 260.8 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 1> | 135.6 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 168.6 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 122.1 |
NdGaO3 (mp-3196) | <1 1 1> | <1 0 1> | 135.6 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 168.6 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 176.9 |
Si (mp-149) | <1 1 0> | <1 1 0> | 168.6 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 168.6 |
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 |
---|---|---|---|
Yb4MgGe4 (mp-674347) | 0.3852 | 0.060 | 3 |
Li(YbGe)4 (mp-646071) | 0.3560 | 0.032 | 3 |
Zr2Nb3Ge4 (mp-540755) | 0.5306 | 0.082 | 3 |
Pr2Sc3Si4 (mp-568831) | 0.5239 | 0.000 | 3 |
Ce2Sc3Si4 (mp-505512) | 0.4771 | 0.000 | 3 |
Yb5Si4 (mp-20101) | 0.3566 | 0.067 | 2 |
Dy5Si4 (mp-542828) | 0.4174 | 0.018 | 2 |
Ho5Si4 (mp-542829) | 0.3986 | 0.021 | 2 |
Pr5Ge4 (mp-1908) | 0.4461 | 0.021 | 2 |
Ca7Ge6 (mp-16571) | 0.4429 | 0.063 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Yb_2 Ge_d |
Final Energy/Atom-3.5690 eV |
Corrected Energy-128.4854 eV
-128.4854 eV = -128.4854 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)