material

CuI

ID:

mp-22895

DOI:

10.17188/1199060


Tags: Marshite high Copper(I) iodide - gamma Copper(I) iodide - alpha Copper(I) iodide Marshite

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
0.002 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
5.76 g/cm3

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

Decomposes To
CuI
Band Gap
1.136 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
F43m [216]
Hall
F 4 2 3
Point Group
43m
Crystal System
cubic

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]
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.000 72.9
NaCl (mp-22862) <1 0 0> <1 0 0> 0.000 291.4
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.000 103.0
KCl (mp-23193) <1 0 0> <1 0 0> 0.001 327.8
ZnO (mp-2133) <0 0 1> <1 1 1> 0.002 252.4
C (mp-48) <0 0 1> <1 1 1> 0.003 63.1
ZnO (mp-2133) <1 0 1> <1 0 0> 0.003 218.6
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.004 145.7
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.005 206.1
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.005 252.4
MgO (mp-1265) <1 0 0> <1 0 0> 0.009 36.4
MgO (mp-1265) <1 1 0> <1 1 0> 0.010 51.5
TiO2 (mp-390) <0 0 1> <1 0 0> 0.011 72.9
C (mp-66) <1 1 0> <1 1 0> 0.013 309.1
GaN (mp-804) <0 0 1> <1 1 1> 0.014 63.1
Al (mp-134) <1 0 0> <1 0 0> 0.019 145.7
SiC (mp-7631) <0 0 1> <1 0 0> 0.020 291.4
Al (mp-134) <1 1 0> <1 1 0> 0.021 206.1
SiC (mp-11714) <0 0 1> <1 0 0> 0.021 291.4
Al (mp-134) <1 1 1> <1 1 1> 0.021 252.4
Ni (mp-23) <1 0 0> <1 1 0> 0.023 257.6
Ag (mp-124) <1 0 0> <1 0 0> 0.032 291.4
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.035 154.5
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.036 154.5
PbS (mp-21276) <1 0 0> <1 0 0> 0.037 36.4
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.038 145.7
PbS (mp-21276) <1 1 0> <1 1 0> 0.041 51.5
PbS (mp-21276) <1 1 1> <1 1 1> 0.042 63.1
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.052 309.1
Cu (mp-30) <1 1 0> <1 1 0> 0.057 206.1
ZnO (mp-2133) <1 0 0> <1 1 1> 0.058 315.5
Ni (mp-23) <1 1 0> <1 1 0> 0.065 51.5
Ni (mp-23) <1 1 1> <1 1 1> 0.067 63.1
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.067 218.6
Au (mp-81) <1 0 0> <1 0 0> 0.074 291.4
MgO (mp-1265) <1 1 1> <1 0 0> 0.085 255.0
Mg (mp-153) <1 0 0> <1 0 0> 0.088 182.1
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.102 154.5
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.104 291.4
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.109 206.1
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.109 109.3
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.111 291.4
Au (mp-81) <1 1 1> <1 0 0> 0.115 182.1
YAlO3 (mp-3792) <1 0 0> <1 1 1> 0.123 315.5
AlN (mp-661) <0 0 1> <1 0 0> 0.124 291.4
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.127 182.1
GaN (mp-804) <1 0 0> <1 0 0> 0.135 182.1
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.136 291.4
C (mp-48) <1 1 0> <1 0 0> 0.137 327.8
C (mp-48) <1 0 1> <1 0 0> 0.138 218.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
46 30 30 0 0 0
30 46 30 0 0 0
30 30 46 0 0 0
0 0 0 21 0 0
0 0 0 0 21 0
0 0 0 0 0 21
Compliance Tensor Sij (10-12Pa-1)
44.5 -17.6 -17.6 0 0 0
-17.6 44.5 -17.6 0 0 0
-17.6 -17.6 44.5 0 0 0
0 0 0 46.5 0 0
0 0 0 0 46.5 0
0 0 0 0 0 46.5
Shear Modulus GV
16 GPa
Bulk Modulus KV
36 GPa
Shear Modulus GR
13 GPa
Bulk Modulus KR
36 GPa
Shear Modulus GVRH
14 GPa
Bulk Modulus KVRH
36 GPa
Elastic Anisotropy
1.25
Poisson's Ratio
0.32

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 -0.13570 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.13570 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.13570
Piezoelectric Modulus ‖eijmax
0.07835 C/m2
Crystallographic Direction vmax
1.00000
1.00000
1.00000

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
65
U Values
--
Pseudopotentials
VASP PAW: Cu_pv I
Final Energy/Atom
-2.9637 eV
Corrected Energy
-5.9275 eV
-5.9275 eV = -5.9275 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 163427
  • 163428
  • 30085
  • 9098
  • 163436
  • 60719
  • 24771
  • 23990
  • 157431
  • 78265
  • 76611
  • 33724
User remarks:
  • ordering of disordered crystal

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)