material

CuI

ID:

mp-570081

DOI:

10.17188/1275462


Tags: High pressure experimental phase

Material Details

Final Magnetic Moment
-0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-0.155 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.001 eV

The 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.

Density
5.69 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
CuI
Band Gap
1.634 eV

In 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.

Space Group

Hermann Mauguin
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
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
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
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 GV
9 GPa
Bulk Modulus KV
15 GPa
Shear Modulus GR
2 GPa
Bulk Modulus KR
3 GPa
Shear Modulus GVRH
6 GPa
Bulk Modulus KVRH
9 GPa
Elastic Anisotropy
16.31
Poisson's Ratio
0.24

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CuBIr (mp-28896) 0.7425 0.000 3
CuI (mp-570136) 0.0566 0.000 2
NiTe (mp-10264) 0.4181 0.000 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

[a] Unless otherwise noted, reactions were conducted with 4-iodoanisole (1.0mmol), dimethylamine (5.0mmol, 1.1mL 30% solution in water), CuI (0.05mmol), Ligand (0.1mmol), base (3.0mmol), at 25 [...]
. The starting aryleneethynylene ligands, 5-ethynylthiophene-2-carbaldehyde (L1), 4-(N,N-di-p-tolyl-4-aminophenyl)-7-(4-hexyl-5-ethynyl-2-thienyl)-2,1,3-benzothiadiazole (L2), 4-(5-(N,N-di-p-tolyl-4-a [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition CuI.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Cu_pv I
Final Energy/Atom
-2.9646 eV
Corrected Energy
-11.8583 eV
-11.8583 eV = -11.8583 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 84217
Submitted by
User remarks:
  • Copper(I) iodide - beta
  • High pressure experimental phase

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)