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-0.152 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. |
Density5.69 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCuI |
Band Gap1.647 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 [164] |
Hall-P 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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
PbSe (mp-2201) | <1 0 0> | <1 0 1> | 0.001 | 309.0 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 0.001 | 269.2 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.001 | 284.1 |
Ga2O3 (mp-886) | <1 0 1> | <1 1 0> | 0.001 | 321.2 |
GaSb (mp-1156) | <1 0 0> | <1 0 1> | 0.002 | 309.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.002 | 284.1 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.002 | 59.8 |
TiO2 (mp-2657) | <0 0 1> | <1 0 1> | 0.003 | 171.7 |
CdSe (mp-2691) | <1 0 0> | <1 0 1> | 0.004 | 309.0 |
GaTe (mp-542812) | <1 0 -1> | <1 0 0> | 0.005 | 154.5 |
WSe2 (mp-1821) | <1 0 0> | <1 0 0> | 0.006 | 247.2 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 0.006 | 216.3 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 0.007 | 216.3 |
CaF2 (mp-2741) | <1 0 0> | <1 0 1> | 0.008 | 274.7 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.010 | 284.1 |
Mg (mp-153) | <1 1 1> | <1 0 1> | 0.011 | 274.7 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 0.011 | 274.7 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 0.011 | 278.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 0.012 | 216.3 |
GaTe (mp-542812) | <0 0 1> | <1 0 0> | 0.012 | 154.5 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 0.014 | 224.3 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.014 | 104.7 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 0.014 | 247.2 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 0.014 | 224.3 |
Te2W (mp-22693) | <1 1 0> | <1 1 1> | 0.014 | 111.2 |
TiO2 (mp-2657) | <1 0 1> | <1 1 1> | 0.015 | 277.9 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 0.016 | 194.4 |
GaP (mp-2490) | <1 0 0> | <1 0 1> | 0.016 | 274.7 |
MgF2 (mp-1249) | <1 1 1> | <1 1 0> | 0.016 | 267.6 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 0.016 | 154.5 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 0.016 | 209.4 |
SiC (mp-8062) | <1 0 0> | <1 0 1> | 0.016 | 309.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.017 | 104.7 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.017 | 284.1 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 0.017 | 247.2 |
LaF3 (mp-905) | <1 1 1> | <1 0 1> | 0.018 | 103.0 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 1> | 0.018 | 171.7 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 1> | 0.018 | 309.0 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 1> | 0.018 | 274.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.018 | 59.8 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.018 | 179.5 |
SiC (mp-7631) | <1 0 0> | <1 1 0> | 0.019 | 321.2 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.019 | 216.3 |
LaF3 (mp-905) | <1 0 0> | <1 1 0> | 0.020 | 53.5 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 0.021 | 216.3 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 1> | 0.022 | 274.7 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 0.022 | 224.3 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 0> | 0.025 | 216.3 |
ZnTe (mp-2176) | <1 0 0> | <1 0 1> | 0.025 | 309.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 0.026 | 314.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
47 | 17 | 0 | 0 | 0 | 0 |
17 | 47 | 0 | -0 | 0 | 0 |
0 | 0 | 4 | 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) |
|||||
---|---|---|---|---|---|
25.1 | -9.5 | -0.7 | -9.8 | 0 | 0 |
-9.5 | 25.1 | -0.7 | 9.8 | 0 | 0 |
-0.7 | -0.7 | 285.2 | 0 | 0 | 0 |
-9.8 | 9.8 | 0 | 751.2 | 0 | 0 |
0 | 0 | 0 | 0 | 751.2 | -19.7 |
0 | 0 | 0 | 0 | -19.7 | 69.2 |
Shear Modulus GV9 GPa |
Bulk Modulus KV15 GPa |
Shear Modulus GR2 GPa |
Bulk Modulus KR3 GPa |
Shear Modulus GVRH6 GPa |
Bulk Modulus KVRH9 GPa |
Elastic Anisotropy16.31 |
Poisson's Ratio0.24 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.00000 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
5.79 | -0.00 | 0.00 |
-0.00 | 5.79 | -0.00 |
0.00 | 0.00 | 4.81 |
Dielectric Tensor εij (total) |
||
---|---|---|
9.46 | -0.00 | 0.00 |
-0.00 | 9.46 | -0.00 |
0.00 | 0.00 | 5.21 |
Polycrystalline dielectric constant
εpoly∞
5.46
|
Polycrystalline dielectric constant
εpoly
8.04
|
Refractive Index n2.34 |
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-2.9641 eV |
Corrected Energy-11.8563 eV
-11.8563 eV = -11.8563 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)