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-1.500 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.007 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. |
Density5.00 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCd7Te7Cl8O17 + CdCl2 + TeO2 |
Band Gap3.312 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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] |
---|---|---|---|
SiO2 (mp-6930) | <0 0 1> | <1 -1 1> | 195.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 162.0 |
YVO4 (mp-19133) | <1 0 0> | <1 -1 -1> | 187.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 243.0 |
BN (mp-984) | <1 0 0> | <1 -1 0> | 173.6 |
SiC (mp-7631) | <1 0 1> | <0 1 -1> | 240.3 |
LaF3 (mp-905) | <1 1 0> | <1 -1 -1> | 187.4 |
GaP (mp-2490) | <1 0 0> | <0 1 1> | 152.9 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 243.0 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 162.0 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 243.0 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 162.0 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 243.0 |
SiC (mp-11714) | <1 1 1> | <0 0 1> | 162.0 |
Au (mp-81) | <1 1 1> | <0 0 1> | 243.0 |
ZrO2 (mp-2858) | <1 1 1> | <0 1 1> | 152.9 |
C (mp-48) | <1 0 1> | <1 0 1> | 180.1 |
CdWO4 (mp-19387) | <0 1 0> | <0 1 -1> | 240.3 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 243.0 |
TiO2 (mp-390) | <1 1 1> | <0 0 1> | 162.0 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 243.0 |
MgF2 (mp-1249) | <1 0 0> | <1 -1 0> | 173.6 |
Cu (mp-30) | <1 0 0> | <1 -1 1> | 195.7 |
LiAlO2 (mp-3427) | <1 0 0> | <0 0 1> | 162.0 |
LiAlO2 (mp-3427) | <1 1 0> | <1 -1 -1> | 187.4 |
Al2O3 (mp-1143) | <1 0 0> | <1 -1 -1> | 187.4 |
CaF2 (mp-2741) | <1 0 0> | <0 1 1> | 152.9 |
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 |
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Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cd Te Cl O |
Final Energy/Atom-4.4404 eV |
Corrected Energy-275.8009 eV
-275.8009 eV = -257.5414 eV (uncorrected energy) - 18.2595 eV (MP Anion Correction)
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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)