Final Magnetic Moment0.002 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 / Atom0.001 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. |
Density5.06 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCdI2 |
Band Gap2.405 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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 211.2 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 324.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 192.4 |
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> | 341.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 65.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 324.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 341.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 211.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 308.6 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 288.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 113.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 324.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 194.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 194.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 308.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 243.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 308.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 276.1 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 324.9 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 162.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 243.6 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 192.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 65.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 324.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 113.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 16.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 259.9 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 308.6 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 259.9 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 276.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 341.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 113.7 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 259.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 211.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 194.9 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 341.1 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 243.6 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 308.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 113.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 146.2 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 259.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 341.1 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 113.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 16.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 194.9 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 341.1 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 129.9 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 288.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
30 | 11 | 1 | 0 | 0 | 0 |
11 | 30 | 1 | -0 | 0 | 0 |
1 | 1 | 2 | 0 | 0 | 0 |
0 | -0 | 0 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | 10 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
38.5 | -13.9 | -10.4 | -9.9 | 0.0 | 0.0 |
-13.9 | 38.5 | -10.4 | 9.9 | -0.0 | 0.0 |
-10.4 | -10.4 | 499.1 | 0.0 | -0.0 | -0.0 |
-9.9 | 9.9 | 0.0 | 2361.8 | 0.0 | -0.0 |
0.0 | -0.0 | -0.0 | 0.0 | 2361.8 | -19.8 |
0.0 | 0.0 | -0.0 | -0.0 | -19.8 | 104.7 |
Shear Modulus GV5 GPa |
Bulk Modulus KV10 GPa |
Shear Modulus GR1 GPa |
Bulk Modulus KR2 GPa |
Shear Modulus GVRH3 GPa |
Bulk Modulus KVRH6 GPa |
Elastic Anisotropy29.44 |
Poisson's Ratio0.27 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00750 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00749 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00188 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.00750 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
-0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
5.13 | -0.00 | 0.00 |
-0.00 | 5.13 | 0.00 |
0.00 | 0.00 | 3.76 |
Dielectric Tensor εij (total) |
||
---|---|---|
13.77 | -0.00 | 0.00 |
-0.00 | 13.77 | -0.00 |
0.00 | -0.00 | 4.40 |
Polycrystalline dielectric constant
εpoly∞
4.67
|
Polycrystalline dielectric constant
εpoly
10.65
|
Refractive Index n2.16 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2UBr6 (mp-675438) | 0.1365 | 0.001 | 3 |
CdIBr (mp-1025115) | 0.1426 | 0.019 | 3 |
BiTeCl (mp-28944) | 0.1365 | 0.000 | 3 |
Li2UBr6 (mp-531472) | 0.1005 | 0.000 | 3 |
Li2UI6 (mp-570813) | 0.1938 | 0.000 | 3 |
LiV2OF5 (mp-765048) | 0.7047 | 0.176 | 4 |
Ta2CrNO5 (mp-782717) | 0.7044 | 0.068 | 4 |
SrLa6OsI12 (mp-567419) | 0.6336 | 0.000 | 4 |
NaLa6OsI12 (mp-569905) | 0.5185 | 0.000 | 4 |
LiMnFeF6 (mp-566418) | 0.6983 | 0.000 | 4 |
CdI2 (mp-567402) | 0.0055 | 0.001 | 2 |
CdI2 (mp-567442) | 0.0024 | 0.001 | 2 |
CdI2 (mp-569994) | 0.0031 | 0.001 | 2 |
CdI2 (mp-570559) | 0.0056 | 0.001 | 2 |
CdI2 (mp-570613) | 0.0035 | 0.001 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cd I |
Final Energy/Atom-1.9088 eV |
Corrected Energy-17.1795 eV
-17.1795 eV = -17.1795 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)