material

CuCl

ID:

mp-22914

DOI:

10.17188/1199079


Tags: High pressure experimental phase Nantokite Copper(I) chloride

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
-0.669 eV

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

Energy Above Hull / Atom
0.000 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
4.17 g/cm3

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

Decomposes To
Stable
Band Gap
0.561 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 ↑ ↓

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

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]
Ni (mp-23) <1 1 0> <1 1 0> 0.000 330.5
LiF (mp-1138) <1 1 1> <1 1 1> 0.000 202.4
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.000 146.1
GaSe (mp-1943) <0 0 1> <1 1 1> 0.001 50.6
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.002 146.1
CdTe (mp-406) <1 1 0> <1 1 0> 0.003 123.9
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.004 262.9
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.004 123.9
InSb (mp-20012) <1 1 0> <1 1 0> 0.006 123.9
PbSe (mp-2201) <1 1 0> <1 1 0> 0.006 165.2
PbSe (mp-2201) <1 1 1> <1 1 1> 0.007 202.4
Al (mp-134) <1 0 0> <1 0 0> 0.009 146.1
AlN (mp-661) <0 0 1> <1 0 0> 0.011 204.5
GaAs (mp-2534) <1 0 0> <1 0 0> 0.012 262.9
AlN (mp-661) <1 0 1> <1 1 1> 0.012 303.6
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.012 262.9
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.014 151.8
GaSb (mp-1156) <1 1 0> <1 1 0> 0.016 165.2
GaSb (mp-1156) <1 1 1> <1 1 1> 0.016 202.4
Cu (mp-30) <1 0 0> <1 0 0> 0.017 116.8
MgO (mp-1265) <1 0 0> <1 0 0> 0.018 146.1
Cu (mp-30) <1 1 0> <1 1 0> 0.018 165.2
Cu (mp-30) <1 1 1> <1 1 1> 0.018 202.4
TiO2 (mp-390) <0 0 1> <1 0 0> 0.020 29.2
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.022 204.5
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.023 87.6
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.024 165.2
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.024 146.1
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.024 175.3
CdSe (mp-2691) <1 1 0> <1 1 0> 0.026 165.2
CdSe (mp-2691) <1 1 1> <1 1 1> 0.026 202.4
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.027 289.2
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.028 87.6
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.031 165.2
TiO2 (mp-390) <1 0 1> <1 0 0> 0.034 321.3
SiC (mp-8062) <1 1 1> <1 1 0> 0.035 165.2
Ge (mp-32) <1 0 0> <1 0 0> 0.035 262.9
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.036 151.8
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.037 151.8
ZnO (mp-2133) <1 0 0> <1 0 0> 0.039 87.6
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.044 82.6
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.045 123.9
SiC (mp-7631) <1 0 0> <1 0 0> 0.046 233.7
BN (mp-984) <1 1 0> <1 1 1> 0.048 101.2
ZnO (mp-2133) <0 0 1> <1 1 1> 0.051 151.8
SiC (mp-11714) <0 0 1> <1 0 0> 0.051 262.9
PbS (mp-21276) <1 0 0> <1 0 0> 0.052 146.1
Mg (mp-153) <0 0 1> <1 0 0> 0.052 87.6
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.053 146.1
SiC (mp-7631) <0 0 1> <1 0 0> 0.055 262.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
56 45 45 0 0 0
45 56 45 0 0 0
45 45 56 0 0 0
0 0 0 16 0 0
0 0 0 0 16 0
0 0 0 0 0 16
Compliance Tensor Sij (10-12Pa-1)
63.2 -28.1 -28.1 0 0 0
-28.1 63.2 -28.1 0 0 0
-28.1 -28.1 63.2 0 0 0
0 0 0 62.2 0 0
0 0 0 0 62.2 0
0 0 0 0 0 62.2
Shear Modulus GV
12 GPa
Bulk Modulus KV
48 GPa
Shear Modulus GR
9 GPa
Bulk Modulus KR
48 GPa
Shear Modulus GVRH
10 GPa
Bulk Modulus KVRH
48 GPa
Elastic Anisotropy
1.53
Poisson's Ratio
0.40

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
-0.00000 0.00000 0.00000 0.10332 -0.00000 -0.00000
-0.00000 0.00000 -0.00000 -0.00000 0.10332 0.00000
-0.00000 -0.00000 0.00000 -0.00000 0.00000 0.10332
Piezoelectric Modulus ‖eijmax
0.10332 C/m2
Crystallographic Direction vmax
-0.50889
0.70711
0.49095

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
5.21 -0.00 -0.00
-0.00 5.21 0.00
-0.00 0.00 5.21
Dielectric Tensor εij (total)
8.87 -0.00 -0.00
-0.00 8.87 0.00
-0.00 0.00 8.87
Polycrystalline dielectric constant εpoly
(electronic contribution)
1.74
Polycrystalline dielectric constant εpoly
(total)
1.74
Refractive Index n
1.32
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Zn3CrS4 (mp-1080726) 0.0175 0.124 3
Zn3CrSe4 (mp-1095028) 0.0124 0.118 3
Zn3CrTe4 (mp-1087545) 0.0105 0.113 3
CdSnSb2 (mp-10063) 0.0250 0.000 3
GaCuS2 (mp-5238) 0.0192 0.001 3
FeCu2GeS4 (mp-917359) 0.0383 0.041 4
CoCu2GeS4 (mp-6498) 0.0382 0.061 4
CoCu2GeS4 (mp-560428) 0.0476 0.061 4
FeCu2GeS4 (mp-22053) 0.0260 0.041 4
FeCu2GeSe4 (mp-1087471) 0.0871 0.038 4
GeP (mp-8373) 0.0000 0.274 2
SiC (mp-8062) 0.0000 0.001 2
ZnS (mp-10695) 0.0000 0.000 2
SnS (mp-10013) 0.0000 0.280 2
MgSe (mp-13031) 0.0000 0.005 2
O2 (mp-1057818) 0.0000 1.954 1
Si (mp-149) 0.0000 0.000 1
Sn (mp-117) 0.0000 0.000 1
C (mp-66) 0.0000 0.134 1
Se (mp-12771) 0.0000 0.509 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Cl Cu_pv
Final Energy/Atom
-3.3457 eV
Corrected Energy
-6.6913 eV
-6.6913 eV = -6.6913 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 60711
  • 60164
  • 78270
  • 23988
Submitted by
User remarks:
  • High pressure experimental phase
  • Nantokite
  • Copper(I) chloride

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)