Final Magnetic Moment0.001 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-0.515 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.036 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. |
Density4.28 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCa2Pb |
Band Gap0.769 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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 82.5 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 165.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 175.1 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 165.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 247.6 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 291.8 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 247.6 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 291.8 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 165.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 175.1 |
BN (mp-984) | <0 0 1> | <1 0 0> | 233.4 |
BN (mp-984) | <1 1 1> | <1 0 0> | 233.4 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 175.1 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 175.1 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 247.6 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 233.4 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 291.8 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 233.4 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 165.0 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 116.7 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 165.0 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 291.8 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 247.6 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 247.6 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 247.6 |
NdGaO3 (mp-3196) | <0 0 1> | <1 1 0> | 247.6 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 291.8 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 233.4 |
Si (mp-149) | <1 1 0> | <1 1 0> | 82.5 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 165.0 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 175.1 |
C (mp-66) | <1 0 0> | <1 0 0> | 116.7 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 165.0 |
ZrO2 (mp-2858) | <1 1 -1> | <1 0 0> | 233.4 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 116.7 |
YAlO3 (mp-3792) | <1 0 0> | <1 1 0> | 82.5 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 291.8 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 58.4 |
YAlO3 (mp-3792) | <1 1 1> | <1 1 0> | 247.6 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 82.5 |
SiC (mp-8062) | <1 1 1> | <1 1 1> | 101.1 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 291.8 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 58.4 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 291.8 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 58.4 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 82.5 |
CsI (mp-614603) | <1 1 1> | <1 1 1> | 101.1 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 291.8 |
MgF2 (mp-1249) | <1 1 1> | <1 1 0> | 247.6 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 175.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
57 | 32 | 32 | 0 | 0 | 0 |
32 | 57 | 32 | 0 | 0 | 0 |
32 | 32 | 57 | 0 | 0 | 0 |
0 | 0 | 0 | 20 | 0 | 0 |
0 | 0 | 0 | 0 | 20 | 0 |
0 | 0 | 0 | 0 | 0 | 20 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
29.2 | -10.5 | -10.5 | 0 | 0 | 0 |
-10.5 | 29.2 | -10.5 | 0 | 0 | 0 |
-10.5 | -10.5 | 29.2 | 0 | 0 | 0 |
0 | 0 | 0 | 50.1 | 0 | 0 |
0 | 0 | 0 | 0 | 50.1 | 0 |
0 | 0 | 0 | 0 | 0 | 50.1 |
Shear Modulus GV17 GPa |
Bulk Modulus KV40 GPa |
Shear Modulus GR16 GPa |
Bulk Modulus KR40 GPa |
Shear Modulus GVRH17 GPa |
Bulk Modulus KVRH40 GPa |
Elastic Anisotropy0.26 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CuIrBr (mp-631427) | 0.0000 | 1.345 | 3 |
TiVW (mp-631373) | 0.0000 | 1.164 | 3 |
NbSnRu (mp-631352) | 0.0000 | 0.829 | 3 |
KHfNi (mp-631296) | 0.0000 | 2.332 | 3 |
CoSI (mp-1062795) | 0.0000 | 0.784 | 3 |
Ca2Sn (mp-1009730) | 0.0000 | 0.030 | 2 |
Ti2Sn (mp-1008688) | 0.0000 | 0.601 | 2 |
CoSi2 (mp-2379) | 0.0000 | 0.000 | 2 |
Ca2Rh (mp-1063314) | 0.0000 | 0.036 | 2 |
PuO2 (mp-906948) | 0.0000 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Pb_d |
Final Energy/Atom-3.0895 eV |
Corrected Energy-9.2686 eV
-9.2686 eV = -9.2686 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)