Final Magnetic Moment0.000 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-0.586 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom< 0.001 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. |
Density4.96 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCdI2 |
Band Gap2.390 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 MauguinP3m1 [156] |
HallP 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 309.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 113.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 325.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 195.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 195.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 309.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 146.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 292.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 48.8 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 325.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 195.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 65.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 65.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 341.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 244.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 309.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 65.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 276.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 325.4 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 325.4 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 162.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 341.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 211.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 244.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 195.2 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 260.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 65.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 325.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 113.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 16.3 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 260.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 309.1 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 260.3 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 276.6 |
Al (mp-134) | <1 1 1> | <0 0 1> | 113.9 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 195.2 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 341.7 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 130.2 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 341.7 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 244.1 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 309.1 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 244.1 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 211.5 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 325.4 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 211.5 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 130.2 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 130.2 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 211.5 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 341.7 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 244.1 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2UBr6 (mp-675438) | 0.1519 | 0.001 | 3 |
CdIBr (mp-1025115) | 0.1527 | 0.019 | 3 |
BiTeCl (mp-28944) | 0.1937 | 0.000 | 3 |
Li2UBr6 (mp-531472) | 0.0908 | 0.000 | 3 |
Li2UI6 (mp-570813) | 0.1350 | 0.000 | 3 |
LiV2OF5 (mp-765048) | 0.7018 | 0.176 | 4 |
Ta2CrNO5 (mp-782717) | 0.6895 | 0.068 | 4 |
SrLa6OsI12 (mp-567419) | 0.6442 | 0.000 | 4 |
NaLa6OsI12 (mp-569905) | 0.5282 | 0.000 | 4 |
LiMnFeF6 (mp-566418) | 0.6982 | 0.000 | 4 |
CdI2 (mp-569510) | 0.0071 | 0.000 | 2 |
CdI2 (mp-571592) | 0.0103 | 0.001 | 2 |
CdI2 (mp-571603) | 0.0031 | 0.000 | 2 |
CdI2 (mp-570671) | 0.0147 | 0.001 | 2 |
CdI2 (mp-570781) | 0.0128 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cd I |
Final Energy/Atom-1.9096 eV |
Corrected Energy-68.7453 eV
-68.7453 eV = -68.7453 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)