Final Magnetic Moment2.504 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-0.469 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.201 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. |
Density8.33 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCe4Ge3 + CePd + Ce |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 236.3 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 236.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 118.1 |
GaN (mp-804) | <1 1 1> | <1 1 -1> | 182.8 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 118.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 236.3 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 118.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 257.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 236.3 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 184.2 |
BN (mp-984) | <1 1 1> | <0 0 1> | 236.3 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 257.2 |
Al (mp-134) | <1 0 0> | <0 1 0> | 257.2 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 236.3 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 236.3 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 257.2 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 236.3 |
Mg (mp-153) | <1 1 1> | <1 1 -1> | 182.8 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 236.3 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 118.1 |
BaTiO3 (mp-5986) | <0 0 1> | <0 1 0> | 257.2 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 236.3 |
WS2 (mp-224) | <0 0 1> | <0 1 0> | 257.2 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 236.3 |
C (mp-48) | <1 0 1> | <0 1 0> | 257.2 |
C (mp-48) | <1 1 1> | <0 0 1> | 236.3 |
WS2 (mp-224) | <1 1 0> | <1 0 -1> | 161.4 |
NaCl (mp-22862) | <1 1 0> | <0 0 1> | 236.3 |
ZrO2 (mp-2858) | <0 1 0> | <0 1 0> | 85.7 |
ZrO2 (mp-2858) | <1 1 1> | <0 1 0> | 257.2 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 236.3 |
CdWO4 (mp-19387) | <1 0 0> | <0 1 0> | 257.2 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 0> | 184.2 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 236.3 |
GaTe (mp-542812) | <0 0 1> | <0 1 1> | 146.0 |
Ge (mp-32) | <1 1 0> | <0 0 1> | 236.3 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 118.1 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li5SbS (mp-767407) | 0.5362 | 0.094 | 3 |
Sc3(ReSi2)2 (mp-31027) | 0.4911 | 0.000 | 3 |
SrLa5F17 (mp-675492) | 0.5385 | 0.023 | 3 |
Sc3Re2Si3 (mp-671510) | 0.5647 | 0.134 | 3 |
Cs5(KPb6)3 (mp-581775) | 0.4669 | 0.006 | 3 |
MgSi (mp-1073735) | 0.4536 | 0.204 | 2 |
Mg3Si4 (mp-1075025) | 0.4113 | 0.222 | 2 |
Mg3Si4 (mp-1074932) | 0.3918 | 0.196 | 2 |
Mg3Si4 (mp-1075104) | 0.4372 | 0.175 | 2 |
Mg3Si4 (mp-1075012) | 0.4522 | 0.188 | 2 |
Rb (mp-640416) | 0.5853 | 0.057 | 1 |
Ga (mp-567540) | 0.7344 | 0.012 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ce Ge_d Pd |
Final Energy/Atom-5.9686 eV |
Corrected Energy-310.3680 eV
-310.3680 eV = -310.3680 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)