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 Gap2.378 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 |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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) | <1 1 0> | <0 0 1> | 196.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 49.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 196.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 65.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 65.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 343.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 245.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 65.4 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 163.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 212.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 261.5 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 261.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 65.4 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 326.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 196.1 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 310.5 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 261.5 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 343.2 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 212.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 147.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 343.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 16.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 16.3 |
BN (mp-984) | <1 1 0> | <0 0 1> | 32.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 196.1 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 114.4 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 130.7 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 343.2 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 245.1 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 212.5 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 326.9 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 212.5 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 130.7 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 130.7 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 212.5 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 326.9 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 196.1 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 196.1 |
C (mp-66) | <1 0 0> | <0 0 1> | 261.5 |
C (mp-66) | <1 1 0> | <0 0 1> | 261.5 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 326.9 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 114.4 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 343.2 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 277.8 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 245.1 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 310.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 114.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 326.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 196.1 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 277.8 |
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) | 0.1332 | 0.001 | 3 |
CdIBr (mp-1025115) | 0.1423 | 0.019 | 3 |
BiTeCl (mp-28944) | 0.1109 | 0.000 | 3 |
Li2UBr6 (mp-531472) | 0.1095 | 0.000 | 3 |
Li2UI6 (mp-570813) | 0.2217 | 0.000 | 3 |
LiV2OF5 (mp-765048) | 0.7040 | 0.176 | 4 |
Ta2CrNO5 (mp-782717) | 0.7095 | 0.068 | 4 |
SrLa6OsI12 (mp-567419) | 0.6287 | 0.000 | 4 |
NaLa6OsI12 (mp-569905) | 0.5151 | 0.000 | 4 |
LiMnFeF6 (mp-566418) | 0.6960 | 0.000 | 4 |
CdI2 (mp-680092) | 0.0002 | 0.002 | 2 |
CdI2 (mp-680112) | 0.0029 | 0.002 | 2 |
CdI2 (mp-680094) | 0.0022 | 0.002 | 2 |
CdI2 (mp-624418) | 0.0026 | 0.002 | 2 |
CdI2 (mp-624406) | 0.0021 | 0.002 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cd I |
Final Energy/Atom-1.9083 eV |
Corrected Energy-57.2493 eV
-57.2493 eV = -57.2493 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)