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-0.585 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 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. |
Density5.05 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCdI2 |
Band Gap2.355 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%)
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 310.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 114.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 326.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 195.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 195.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 277.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 146.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 293.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 49.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 195.9 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 326.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 195.9 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 65.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 65.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 342.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 244.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 195.9 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 310.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 65.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 277.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 326.5 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 326.5 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 163.3 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 261.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 342.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 212.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 342.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 244.9 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 261.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 65.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 146.9 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 261.2 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 326.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 114.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 16.3 |
BN (mp-984) | <1 1 1> | <0 0 1> | 310.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 114.3 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 114.3 |
Al (mp-134) | <1 1 1> | <0 0 1> | 114.3 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 244.9 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 212.2 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 130.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 342.8 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 114.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 16.3 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 342.8 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 244.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 49.0 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 277.5 |
BN (mp-984) | <1 0 0> | <0 0 1> | 130.6 |
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) | 0.1302 | 0.001 | 3 |
CdIBr (mp-1025115) | 0.1390 | 0.019 | 3 |
BiTeCl (mp-28944) | 0.1172 | 0.000 | 3 |
Li2UBr6 (mp-531472) | 0.1019 | 0.000 | 3 |
Li2UI6 (mp-570813) | 0.2147 | 0.000 | 3 |
LiV2OF5 (mp-765048) | 0.7015 | 0.176 | 4 |
Ta2CrNO5 (mp-782717) | 0.7057 | 0.068 | 4 |
SrLa6OsI12 (mp-567419) | 0.6286 | 0.000 | 4 |
NaLa6OsI12 (mp-569905) | 0.5151 | 0.000 | 4 |
LiMnFeF6 (mp-566418) | 0.6937 | 0.000 | 4 |
CdI2 (mp-680163) | 0.0029 | 0.001 | 2 |
CdI2 (mp-680116) | 0.0009 | 0.002 | 2 |
CdI2 (mp-680046) | 0.0008 | 0.002 | 2 |
CdI2 (mp-669340) | 0.0032 | 0.002 | 2 |
CdI2 (mp-680133) | 0.0039 | 0.002 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cd I |
Final Energy/Atom-1.9086 eV |
Corrected Energy-80.1600 eV
-80.1600 eV = -80.1600 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)