material

CuCl2

ID:

mp-30999

DOI:

10.17188/1205331


Tags: Copper chloride Tolbachite

Material Details

Final Magnetic Moment
1.000 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
-0.885 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
2.95 g/cm3

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

Decomposes To
Stable
Band Gap
0.092 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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic
We have not yet calculated a detailed bandstructure for this material
  • 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]
PbSe (mp-2201) <1 0 0> <0 1 0> 0.001 273.2
GaSb (mp-1156) <1 0 0> <0 1 0> 0.002 273.2
GaP (mp-2490) <1 1 0> <1 0 0> 0.002 255.5
MoSe2 (mp-1634) <1 0 1> <1 0 1> 0.002 208.2
TbScO3 (mp-31119) <1 0 0> <1 1 1> 0.002 185.1
BaTiO3 (mp-5986) <1 0 1> <1 1 1> 0.002 185.1
CdSe (mp-2691) <1 0 0> <0 1 0> 0.003 273.2
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.003 348.4
BaF2 (mp-1029) <1 0 0> <0 1 0> 0.003 273.2
InSb (mp-20012) <1 1 0> <1 0 0> 0.003 185.8
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.003 49.8
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.003 348.4
Ag (mp-124) <1 0 0> <1 0 1> 0.003 208.2
GdScO3 (mp-5690) <1 0 0> <1 1 1> 0.004 185.1
InSb (mp-20012) <1 0 0> <0 1 1> 0.004 311.4
CdTe (mp-406) <1 1 0> <1 0 0> 0.004 185.8
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.004 255.5
ZrO2 (mp-2858) <0 1 1> <0 1 1> 0.004 155.7
DyScO3 (mp-31120) <1 0 0> <1 1 1> 0.004 185.1
WS2 (mp-224) <1 0 1> <0 0 1> 0.005 323.8
CdTe (mp-406) <1 0 0> <0 1 1> 0.005 311.4
SiO2 (mp-6930) <1 0 0> <0 1 0> 0.006 136.6
LiF (mp-1138) <1 1 0> <1 1 0> 0.006 255.6
MoSe2 (mp-1634) <1 0 0> <1 0 1> 0.007 208.2
BaTiO3 (mp-5986) <0 0 1> <1 1 -1> 0.007 206.2
GaN (mp-804) <0 0 1> <1 0 0> 0.007 162.6
AlN (mp-661) <1 1 0> <0 1 0> 0.007 136.6
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.007 232.3
GaN (mp-804) <1 0 1> <1 1 -1> 0.008 154.7
ZnTe (mp-2176) <1 0 0> <0 1 0> 0.008 273.2
BN (mp-984) <0 0 1> <0 1 0> 0.008 182.1
TeO2 (mp-2125) <0 0 1> <1 1 0> 0.008 255.6
GaN (mp-804) <1 1 0> <0 1 1> 0.009 207.6
InAs (mp-20305) <1 0 0> <0 1 0> 0.009 273.2
BN (mp-984) <1 0 1> <1 1 0> 0.009 102.2
MgF2 (mp-1249) <1 0 0> <1 1 -1> 0.010 103.1
CeO2 (mp-20194) <1 0 0> <1 1 -1> 0.010 206.2
WS2 (mp-224) <1 1 0> <1 0 0> 0.010 232.3
Si (mp-149) <1 0 0> <1 1 -1> 0.010 206.2
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.011 209.1
MgF2 (mp-1249) <1 1 0> <1 1 -1> 0.011 103.1
ZrO2 (mp-2858) <1 1 -1> <0 1 0> 0.012 45.5
MgF2 (mp-1249) <0 0 1> <1 0 -1> 0.013 193.6
C (mp-48) <1 0 0> <1 0 -1> 0.013 169.4
WSe2 (mp-1821) <1 0 1> <1 0 1> 0.014 208.2
Ni (mp-23) <1 1 0> <1 0 0> 0.014 69.7
Cu (mp-30) <1 0 0> <1 0 -1> 0.014 169.4
Te2W (mp-22693) <0 1 1> <1 0 0> 0.015 116.1
ZrO2 (mp-2858) <0 1 0> <1 0 -1> 0.015 193.6
Au (mp-81) <1 0 0> <1 0 1> 0.016 208.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
3 3 1 0 -1 0
3 94 1 0 -0 0
1 1 4 0 1 0
0 0 0 1 0 -1
-1 -0 1 0 1 0
0 0 0 -1 0 3
Compliance Tensor Sij (10-12Pa-1)
607.8 -12.6 -271.8 0 465.3 0
-12.6 11 1.7 0 -5.1 0
-271.8 1.7 376 0 -308.1 0
0 0 0 1235.9 0 507
465.3 -5.1 -308.1 0 1129.9 0
0 0 0 507 0 514.4
Shear Modulus GV
8 GPa
Bulk Modulus KV
12 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
2 GPa
Shear Modulus GVRH
4 GPa
Bulk Modulus KVRH
7 GPa
Elastic Anisotropy
34.02
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
240
U Values
--
Pseudopotentials
VASP PAW: Cl Cu_pv
Final Energy/Atom
-3.0872 eV
Corrected Energy
-9.2616 eV
-9.2616 eV = -9.2616 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 26667
  • 66645

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)