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
NM
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

Electronic Structure

Topological data for ICSD ID 78268 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations
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 0.026 3
HfSiTe (mp-13963) 0.5755 0.000 3
ZrSiTe (mp-19917) 0.4879 0.000 3
CsMnP (mp-1077378) 0.6032 0.030 3
CuBiTeO (mp-545369) 0.4084 0.024 4
FeBiAsO (mp-1022732) 0.4436 0.362 4
NdZnSbO (mp-12516) 0.4586 0.000 4
CeZnSbO (mp-909296) 0.4514 0.029 4
CeZnSbO (mp-22620) 0.4485 0.029 4
CuSe (mp-580226) 0.2493 0.050 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


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ICSD IDs
  • 78268
  • 246687
  • 78269
  • 246688
Submitted by
User remarks:
  • High pressure experimental phase
  • Copper(I) iodide - V

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)