material

CuI
ID:

mp-570136
DOI:

10.17188/1275535

Tags: Copper(I) iodide

Material Details

Final Magnetic Moment
0.001 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
-0.154 eV

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

Energy Above Hull / Atom
0.000 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
5.64 g/cm3

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

Decomposes To
Stable
Band Gap
1.462 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 [156]
Hall
P 3 2"
Point Group
3m
Crystal System
trigonal

Electronic Structure

Topological data for ICSD ID 30363 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

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

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]
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
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
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 GV
8 GPa
Bulk Modulus KV
15 GPa
Shear Modulus GR
2 GPa
Bulk Modulus KR
5 GPa
Shear Modulus GVRH
5 GPa
Bulk Modulus KVRH
10 GPa
Elastic Anisotropy
23.05
Poisson's Ratio
0.29

Piezoelectricity

Reference for tensor and properties: Methodology
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‖max
0.01905 C/m2
Crystallographic Direction vmax
0.00000
1.00000
-0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
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∞
(electronic contribution)
5.43
Polycrystalline dielectric constant εpoly
(total)
7.84
Refractive Index n
2.33
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CuBIr (mp-28896) 0.7379 0.000 3
GdZnPO (mp-545506) 0.7463 0.000 4
SmZnPO (mp-550820) 0.7489 0.000 4
CuI (mp-570081) 0.0566 0.001 2
NiTe (mp-10264) 0.4255 0.003 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

10.1002/asia.201200027
. 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 [...]
10.1002/chem.201403447
In order to find suitable reaction conditions, secondary propargylic alcohol 2a was selected as a test substrate (Table1). The reaction with CuI/Tognis reagent system provided the desired product 3 [...]
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
-2.9652 eV
Corrected Energy
-35.5822 eV
-35.5822 eV = -35.5822 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 30363
Submitted by
User remarks:
  • Copper(I) iodide

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)