material

CuI

ID:

mp-570081

DOI:

10.17188/1275462


Tags: Copper(I) iodide - beta

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
-0.156 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 ↑ ↓

  • 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 -0.6 -9.9 0 0
-9.5 25.1 -0.6 9.9 0 0
-0.6 -0.6 284.7 0 0 0
-9.9 9.9 0 751.1 0 0
0 0 0 0 751.1 -19.8
0 0 0 0 -19.8 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
16.30
Poisson's Ratio
0.24

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
5.79 -0.00 -0.00
0.00 5.79 0.01
-0.01 0.00 4.81
Dielectric Tensor εij (total)
9.47 -0.00 -0.00
-0.00 9.45 0.01
-0.01 0.00 5.21
Polycrystalline dielectric constant εpoly
(electronic contribution)
5.46
Polycrystalline dielectric constant εpoly
(total)
8.04
Refractive Index n
2.34
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
35
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

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)