Final Magnetic Moment1.216 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-0.201 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.037 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. |
Density6.27 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCeAg2 + Ce + CaAg |
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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 168.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 280.1 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 158.5 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 316.9 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 158.5 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 291.1 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 158.5 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 336.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 280.1 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 280.1 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 237.7 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 158.5 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 291.1 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 224.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 168.1 |
BN (mp-984) | <1 1 0> | <1 0 0> | 224.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 291.1 |
Al (mp-134) | <1 0 0> | <1 0 0> | 280.1 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 316.9 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 224.1 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 237.7 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 168.1 |
SiC (mp-7631) | <1 0 0> | <1 1 0> | 316.9 |
SiC (mp-7631) | <1 0 1> | <1 1 0> | 316.9 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 280.1 |
LiTaO3 (mp-3666) | <1 0 0> | <1 1 1> | 291.1 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 280.1 |
TiO2 (mp-2657) | <1 1 1> | <1 1 1> | 291.1 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 158.5 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 168.1 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 224.1 |
LaF3 (mp-905) | <1 1 0> | <1 0 0> | 280.1 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 158.5 |
Ni (mp-23) | <1 1 1> | <1 1 0> | 316.9 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 237.7 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 280.1 |
Si (mp-149) | <1 0 0> | <1 0 0> | 280.1 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 280.1 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 291.1 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 237.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 168.1 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 237.7 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 336.1 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 237.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 280.1 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 158.5 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 336.1 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 280.1 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 224.1 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 291.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
39 | 11 | 11 | 0 | 0 | 0 |
11 | 39 | 11 | 0 | 0 | 0 |
11 | 11 | 39 | 0 | 0 | 0 |
0 | 0 | 0 | 25 | 0 | 0 |
0 | 0 | 0 | 0 | 25 | 0 |
0 | 0 | 0 | 0 | 0 | 25 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
29 | -6.2 | -6.2 | 0 | 0 | 0 |
-6.2 | 29 | -6.2 | 0 | 0 | 0 |
-6.2 | -6.2 | 29 | 0 | 0 | 0 |
0 | 0 | 0 | 40.5 | 0 | 0 |
0 | 0 | 0 | 0 | 40.5 | 0 |
0 | 0 | 0 | 0 | 0 | 40.5 |
Shear Modulus GV20 GPa |
Bulk Modulus KV20 GPa |
Shear Modulus GR19 GPa |
Bulk Modulus KR20 GPa |
Shear Modulus GVRH20 GPa |
Bulk Modulus KVRH20 GPa |
Elastic Anisotropy0.37 |
Poisson's Ratio0.13 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
La2IrAu (mp-972960) | 0.0000 | 0.055 | 3 |
Yb2AgPd (mp-979989) | 0.0000 | 0.014 | 3 |
Yb2ZnGa (mp-977442) | 0.0000 | 0.000 | 3 |
Ho2NiIr (mp-977379) | 0.0000 | 0.021 | 3 |
PrSmMg2 (mp-975880) | 0.0000 | 0.007 | 3 |
TiFeCoAs (mp-998974) | 0.0000 | 0.134 | 4 |
TiFeCoSb (mp-998973) | 0.0000 | 0.186 | 4 |
TiAlFeCo (mp-998980) | 0.0000 | 0.000 | 4 |
TiFeCoGe (mp-1018012) | 0.0000 | 0.028 | 4 |
VFeCoSi (mp-1066609) | 0.0000 | 0.002 | 4 |
Rb3Pm (mp-983446) | 0.0000 | 0.624 | 2 |
Mg3Ti (mp-1094358) | 0.0000 | 0.226 | 2 |
Cu3Sn (mp-838) | 0.0000 | 0.074 | 2 |
Nb3Cr (mp-999439) | 0.0000 | 0.110 | 2 |
Mn3Ga (mp-999550) | 0.0000 | 0.086 | 2 |
Cu (mp-998890) | 0.0000 | 0.037 | 1 |
Kr (mp-974400) | 0.0000 | 0.002 | 1 |
H2 (mp-632250) | 0.0000 | 0.000 | 1 |
Ge (mp-998883) | 0.0000 | 0.339 | 1 |
U (mp-108) | 0.0000 | 0.269 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Ce Ag |
Final Energy/Atom-3.6016 eV |
Corrected Energy-14.4064 eV
-14.4064 eV = -14.4064 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)