material

CuI

ID:

mp-569346

DOI:

10.17188/1275052


Tags: Copper(I) iodide - beta, HT

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
-0.148 eV

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

Energy Above Hull / Atom
0.009 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
5.75 g/cm3

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

Decomposes To
CuI
Band Gap
1.217 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
P63mc [186]
Hall
P 6c 2c
Point Group
6mm
Crystal System
hexagonal

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]
TePb (mp-19717) <1 1 1> <0 0 1> 0.000 298.4
Cu (mp-30) <1 1 1> <0 0 1> 0.001 204.2
GaN (mp-804) <0 0 1> <0 0 1> 0.001 62.8
Ni (mp-23) <1 1 0> <1 0 0> 0.001 208.9
SiC (mp-8062) <1 1 1> <0 0 1> 0.001 298.4
AlN (mp-661) <0 0 1> <0 0 1> 0.002 109.9
LiAlO2 (mp-3427) <1 1 1> <1 1 1> 0.005 54.0
C (mp-48) <1 1 1> <1 0 1> 0.006 33.7
C (mp-48) <1 0 1> <0 0 1> 0.006 298.4
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.008 204.2
TePb (mp-19717) <1 0 0> <1 1 1> 0.010 216.1
GaN (mp-804) <1 0 1> <0 0 1> 0.012 267.0
ZnO (mp-2133) <1 0 1> <1 1 0> 0.013 258.4
LiF (mp-1138) <1 0 0> <1 1 1> 0.014 216.1
LiGaO2 (mp-5854) <1 0 1> <1 1 1> 0.014 270.1
PbS (mp-21276) <1 1 1> <0 0 1> 0.016 62.8
CdWO4 (mp-19387) <0 0 1> <1 0 1> 0.016 337.2
C (mp-48) <0 0 1> <0 0 1> 0.018 15.7
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.021 204.2
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.022 204.2
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.027 298.4
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.028 141.4
ZnO (mp-2133) <1 1 0> <1 0 1> 0.029 269.8
Te2W (mp-22693) <0 0 1> <1 0 0> 0.037 89.5
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.043 238.7
Mg (mp-153) <1 0 1> <0 0 1> 0.047 267.0
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.049 268.6
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.051 155.1
PbS (mp-21276) <1 0 0> <1 0 0> 0.052 179.1
InP (mp-20351) <1 0 0> <1 0 0> 0.053 179.1
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.054 119.4
InP (mp-20351) <1 1 0> <0 0 1> 0.054 251.3
MgAl2O4 (mp-3536) <1 0 0> <1 1 1> 0.054 270.1
TiO2 (mp-390) <1 1 0> <1 0 0> 0.057 208.9
Ni (mp-23) <1 0 0> <1 0 0> 0.061 149.2
GaN (mp-804) <1 0 0> <1 0 0> 0.064 119.4
AlN (mp-661) <1 1 0> <0 0 1> 0.065 188.5
PbSe (mp-2201) <1 1 1> <0 0 1> 0.066 204.2
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.069 119.4
SiO2 (mp-6930) <1 1 1> <0 0 1> 0.070 157.1
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.077 204.2
Si (mp-149) <1 1 1> <0 0 1> 0.082 204.2
GaSb (mp-1156) <1 1 1> <0 0 1> 0.093 204.2
LiNbO3 (mp-3731) <1 0 1> <1 0 1> 0.095 236.1
MgO (mp-1265) <1 0 0> <1 0 0> 0.097 89.5
Ge (mp-32) <1 0 0> <1 1 1> 0.106 270.1
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.108 298.4
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.109 258.4
Ga2O3 (mp-886) <1 1 0> <0 0 1> 0.110 298.4
GaSb (mp-1156) <1 1 0> <1 0 0> 0.113 328.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
59 29 25 0 0 0
29 59 25 0 0 0
25 25 74 0 0 0
0 0 0 12 0 0
0 0 0 0 12 0
0 0 0 0 0 15
Compliance Tensor Sij (10-12Pa-1)
23.4 -9.3 -4.7 0 0 0
-9.3 23.4 -4.7 0 0 0
-4.7 -4.7 16.5 0 0 0
0 0 0 81 0 0
0 0 0 0 81 0
0 0 0 0 0 65.4
Shear Modulus GV
16 GPa
Bulk Modulus KV
39 GPa
Shear Modulus GR
15 GPa
Bulk Modulus KR
39 GPa
Shear Modulus GVRH
15 GPa
Bulk Modulus KVRH
39 GPa
Elastic Anisotropy
0.27
Poisson's Ratio
0.33

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 0.07429 0.00000
0.00000 0.00000 0.00000 0.07429 0.00000 0.00000
0.05882 0.05882 -0.09830 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.09830 C/m2
Crystallographic Direction vmax
0.00000
0.00000
1.00000

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Cu_pv I
Final Energy/Atom
-2.9566 eV
Corrected Energy
-11.8262 eV
-11.8262 eV = -11.8262 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 24772

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)