Final Magnetic Moment0.001 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-0.154 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density5.64 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.462 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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.003 | 60.2 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.004 | 279.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.005 | 195.6 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 0.009 | 225.6 |
LaF3 (mp-905) | <1 0 0> | <1 1 0> | 0.009 | 161.5 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 0.012 | 225.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.013 | 315.9 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 0.014 | 195.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.015 | 195.6 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.016 | 45.1 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 0.017 | 270.8 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.018 | 285.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 0.019 | 315.9 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.020 | 285.8 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 1> | 0.022 | 283.3 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.022 | 180.5 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.022 | 180.5 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 0.023 | 315.9 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.025 | 105.3 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 0.026 | 105.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.027 | 120.3 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 0.031 | 300.9 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 0.033 | 210.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 0.033 | 225.6 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 0.034 | 225.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.035 | 15.0 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.036 | 195.6 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.039 | 285.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 0.041 | 315.9 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 0.042 | 315.9 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 0.044 | 225.6 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 0.045 | 225.6 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 0.048 | 195.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.051 | 105.3 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.051 | 285.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.053 | 60.2 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.053 | 180.5 |
CaF2 (mp-2741) | <1 1 0> | <0 0 1> | 0.053 | 300.9 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 0.054 | 300.9 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.054 | 120.3 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 0.055 | 225.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.064 | 195.6 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 0.069 | 240.7 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 0.069 | 240.7 |
CsI (mp-614603) | <1 1 1> | <0 0 1> | 0.070 | 105.3 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 0.073 | 225.6 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.074 | 195.6 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 0.075 | 315.9 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 0.075 | 285.8 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 0.079 | 285.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
46 | 17 | 2 | -0 | 0 | 0 |
17 | 46 | 2 | 0 | 0 | 0 |
2 | 2 | 6 | 0 | 0 | 0 |
-0 | 0 | 0 | 1 | 0 | 0 |
0 | 0 | 0 | 0 | 1 | -0 |
0 | 0 | 0 | 0 | -0 | 15 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
25.4 | -9.2 | -4.5 | 9.6 | 0 | 0 |
-9.2 | 25.4 | -4.5 | -9.6 | 0 | 0 |
-4.5 | -4.5 | 177.5 | 0 | 0 | 0 |
9.6 | -9.6 | 0 | 1363.3 | 0 | 0 |
0 | 0 | 0 | 0 | 1363.3 | 19.1 |
0 | 0 | 0 | 0 | 19.1 | 69.2 |
Shear Modulus GV8 GPa |
Bulk Modulus KV15 GPa |
Shear Modulus GR2 GPa |
Bulk Modulus KR5 GPa |
Shear Modulus GVRH5 GPa |
Bulk Modulus KVRH10 GPa |
Elastic Anisotropy23.05 |
Poisson's Ratio0.29 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00624 | -0.01273 |
-0.01273 | 0.01273 | 0.00000 | 0.00624 | 0.00000 | 0.00000 |
0.00125 | 0.00125 | 0.01316 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.01905 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
-0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
5.78 | -0.00 | 0.00 |
-0.00 | 5.78 | 0.00 |
0.00 | 0.00 | 4.74 |
Dielectric Tensor εij (total) |
||
---|---|---|
9.20 | -0.00 | 0.00 |
-0.00 | 9.20 | -0.00 |
0.00 | -0.00 | 5.14 |
Polycrystalline dielectric constant
εpoly∞
5.43
|
Polycrystalline dielectric constant
εpoly
7.84
|
Refractive Index n2.33 |
Potentially ferroelectric?Unknown |
Explore more synthesis descriptions for materials of composition CuI.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cu_pv I |
Final Energy/Atom-2.9652 eV |
Corrected Energy-35.5822 eV
-35.5822 eV = -35.5822 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)