material

CuI

ID:

mp-22863

DOI:

10.17188/1199029

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

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
-0.143 eV

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

Energy Above Hull / Atom
0.014 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
5.70 g/cm3

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

Decomposes To
CuI
Band Gap
1.572 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
P4/nmm [129]
Hall
P 4ab 2ab 1ab
Point Group
4/mmm
Crystal System
tetragonal

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]
KTaO3 (mp-3614) <1 1 1> <0 0 1> -0.028 84.6
Al (mp-134) <1 1 1> <0 0 1> -0.027 84.6
Au (mp-81) <1 1 1> <0 0 1> -0.011 152.3
Ga2O3 (mp-886) <1 1 0> <0 0 1> -0.007 219.9
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.000 152.3
YVO4 (mp-19133) <0 0 1> <1 1 1> 0.002 208.6
InAs (mp-20305) <1 0 0> <0 0 1> 0.003 152.3
Si (mp-149) <1 1 0> <1 0 1> 0.003 127.3
SiC (mp-11714) <1 0 1> <1 1 0> 0.004 228.8
GaP (mp-2490) <1 0 0> <0 0 1> 0.004 152.3
CeO2 (mp-20194) <1 1 0> <1 0 1> 0.004 127.3
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.004 135.3
Te2W (mp-22693) <0 1 0> <0 0 1> 0.004 321.5
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.004 152.3
C (mp-48) <1 0 0> <1 0 1> 0.005 95.5
TePb (mp-19717) <1 1 0> <1 0 0> 0.005 242.7
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.005 190.7
NdGaO3 (mp-3196) <0 1 0> <1 0 1> 0.006 127.3
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.006 304.5
BN (mp-984) <1 1 1> <1 1 0> 0.006 305.1
GaN (mp-804) <1 1 1> <1 0 0> 0.006 242.7
BN (mp-984) <0 0 1> <1 0 0> 0.007 215.7
Mg (mp-153) <0 0 1> <0 0 1> 0.007 236.9
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.008 321.5
GaP (mp-2490) <1 1 0> <1 0 1> 0.010 127.3
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.011 242.7
SiC (mp-8062) <1 0 0> <0 0 1> 0.011 152.3
Mg (mp-153) <1 1 1> <0 0 1> 0.011 270.7
MoSe2 (mp-1634) <1 1 0> <1 1 0> 0.012 267.0
Ag (mp-124) <1 1 1> <0 0 1> 0.012 152.3
LiF (mp-1138) <1 1 1> <1 1 0> 0.012 114.4
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.012 152.5
GdScO3 (mp-5690) <1 0 1> <1 1 0> 0.012 114.4
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.012 236.9
WS2 (mp-224) <0 0 1> <0 0 1> 0.013 236.9
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.013 190.7
Ni (mp-23) <1 0 0> <1 0 0> 0.013 134.8
LiAlO2 (mp-3427) <1 0 1> <1 0 1> 0.013 127.3
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.013 38.1
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.013 38.1
CaCO3 (mp-3953) <0 0 1> <1 1 0> 0.013 152.5
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.014 80.9
C (mp-66) <1 1 1> <1 1 0> 0.014 152.5
TeO2 (mp-2125) <1 0 0> <1 0 1> 0.016 286.5
SiC (mp-7631) <1 0 0> <1 0 0> 0.017 323.6
CeO2 (mp-20194) <1 1 1> <1 1 0> 0.017 152.5
SiO2 (mp-6930) <0 0 1> <1 1 0> 0.017 152.5
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.017 107.9
Si (mp-149) <1 1 1> <1 1 0> 0.017 152.5
CaF2 (mp-2741) <1 1 0> <1 0 1> 0.019 127.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
43 -1 4 0 0 0
-1 43 4 0 0 0
4 4 5 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 -2
Compliance Tensor Sij (10-12Pa-1)
25.9 3.1 -25.1 0 0 0
3.1 25.9 -25.1 0 0 0
-25.1 -25.1 242.5 0 0 0
0 0 0 2385.8 0 0
0 0 0 0 2385.8 0
0 0 0 0 0 -447.6
Shear Modulus GV
5 GPa
Bulk Modulus KV
12 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
5 GPa
Shear Modulus GVRH
3 GPa
Bulk Modulus KVRH
8 GPa
Elastic Anisotropy
21.53
Poisson's Ratio
0.33

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZrGeTe (mp-3208) 0.6345 0.000 3
RbMnP (mp-981536) 0.6266 0.010 3
HfSiTe (mp-13963) 0.5755 0.000 3
ZrSiTe (mp-19917) 0.4879 0.000 3
CsMnP (mp-1077378) 0.6032 0.018 3
CuBiTeO (mp-545369) 0.4084 0.019 4
FeBiAsO (mp-1022732) 0.4436 0.362 4
NdZnSbO (mp-12516) 0.4586 0.000 4
CeZnSbO (mp-909296) 0.4514 0.034 4
CeZnSbO (mp-22620) 0.4485 0.029 4
CuSe (mp-580226) 0.2493 0.046 2
CoSe (mp-604908) 0.2982 0.008 2
NiSe (mp-571033) 0.2406 0.057 2
MnSe (mp-604910) 0.2830 0.031 2
CuBr (mp-22917) 0.1179 0.002 2
Nd5Fe5As5O4F (mp-698941) 0.6106 0.160 5
Ce8Fe8As8O7F (mp-705511) 0.6080 0.113 5
SrNd7Fe8(AsO)8 (mp-705458) 0.5761 0.162 5
Sm6Fe6As6O5F (mp-697821) 0.6148 0.169 5
SrNd5Fe6(AsO)6 (mp-694989) 0.6054 0.172 5
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
-2.9519 eV
Corrected Energy
-11.8074 eV
-11.8074 eV = -11.8074 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 78268
  • 246687
  • 78269
  • 246688
Submitted by
User remarks:
  • Copper(I) iodide - V
  • 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)