Final Magnetic Moment-0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom-0.591 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density5.05 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCdI2 |
Band Gap2.371 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 |
sign indicates spin ↑ ↓
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> | 308.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 113.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 325.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 195.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 195.1 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 308.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 211.3 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 325.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 195.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 65.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 65.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 341.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 243.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 308.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 65.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 276.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 325.1 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 325.1 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 162.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 341.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 211.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 243.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 195.1 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 260.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 65.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 325.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 113.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 16.3 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 260.1 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 308.9 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 260.1 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 276.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 341.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 113.8 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 260.1 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 341.4 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 243.9 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 211.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 146.3 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 260.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 341.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 113.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 16.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 48.8 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 276.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 16.3 |
BN (mp-984) | <1 0 0> | <0 0 1> | 130.1 |
BN (mp-984) | <1 0 1> | <0 0 1> | 178.8 |
BN (mp-984) | <1 1 0> | <0 0 1> | 32.5 |
BN (mp-984) | <1 1 1> | <0 0 1> | 243.9 |
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 |
---|---|---|---|
CaNiWO6 (mvc-14986) | 0.6676 | 0.293 | 4 |
LiCaNiF6 (mp-559584) | 0.6757 | 0.000 | 4 |
LiSmAlF6 (mp-8315) | 0.5655 | 0.248 | 4 |
NaLa6OsI12 (mp-569905) | 0.5464 | 0.000 | 4 |
SrLa6OsI12 (mp-567419) | 0.6380 | 0.000 | 4 |
CdI2 (mp-570511) | 0.0034 | 0.001 | 2 |
CdI2 (mp-569964) | 0.0018 | 0.001 | 2 |
CdI2 (mp-571197) | 0.0016 | 0.001 | 2 |
CdI2 (mp-570559) | 0.0033 | 0.001 | 2 |
CdI2 (mp-570882) | 0.0020 | 0.001 | 2 |
TiNbS4 (mp-34289) | 0.2030 | 0.020 | 3 |
Li2UI6 (mp-570813) | 0.1763 | 0.000 | 3 |
Li2UBr6 (mp-675438) | 0.1248 | 0.000 | 3 |
BiTeCl (mp-28944) | 0.1840 | 0.000 | 3 |
Li2UBr6 (mp-531472) | 0.0635 | 0.000 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points20 |
U Values-- |
PseudopotentialsVASP PAW: Cd I |
Final Energy/Atom-1.9087 eV |
Corrected Energy-40.0830 eV
-40.0830 eV = -40.0830 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)