material

CuCl

ID:

mp-22914

DOI:

10.17188/1199079


Tags: Copper(I) chloride - II Copper(I) chloride Nantokite

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
Unknown
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 ↑ ↓

  • 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 -0.53685 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.53685 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.53685
Piezoelectric Modulus ‖eijmax
0.30995 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
60
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
  • 60164
  • 23988
  • 78270
  • 60711

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)