material

CuCl4

ID:

mp-32829

DOI:

10.17188/1206413

Warnings: [?]
  1. Volume change > 20.0%

Material Details

Final Magnetic Moment
-0.115 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
-0.439 eV

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

Energy Above Hull / Atom
0.092 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
2.75 g/cm3

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

Decomposes To
CuCl2 + Cl2
Band Gap
0.000 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
I42m [121]
Hall
I 4 2
Point Group
42m
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 ↑ ↓

  • 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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
LaAlO3 (mp-2920) <0 0 1> <1 0 1> 337.0
AlN (mp-661) <0 0 1> <0 0 1> 213.0
AlN (mp-661) <1 0 0> <1 1 1> 303.3
AlN (mp-661) <1 0 1> <0 0 1> 260.4
CeO2 (mp-20194) <1 0 0> <0 0 1> 118.3
GaAs (mp-2534) <1 0 0> <0 0 1> 307.7
GaAs (mp-2534) <1 1 0> <1 0 1> 280.8
GaAs (mp-2534) <1 1 1> <0 0 1> 284.0
BaF2 (mp-1029) <1 0 0> <0 0 1> 189.4
GaN (mp-804) <0 0 1> <0 0 1> 189.4
GaN (mp-804) <1 0 0> <0 0 1> 284.0
GaN (mp-804) <1 1 0> <1 0 0> 203.7
GaN (mp-804) <1 1 1> <0 0 1> 118.3
SiO2 (mp-6930) <1 0 1> <1 0 1> 280.8
KCl (mp-23193) <1 0 0> <0 0 1> 213.0
DyScO3 (mp-31120) <0 1 0> <0 0 1> 355.0
DyScO3 (mp-31120) <1 0 0> <1 0 1> 280.8
DyScO3 (mp-31120) <1 0 1> <0 0 1> 284.0
DyScO3 (mp-31120) <1 1 0> <0 0 1> 307.7
DyScO3 (mp-31120) <1 1 1> <1 0 0> 203.7
InAs (mp-20305) <1 0 0> <0 0 1> 189.4
ZnSe (mp-1190) <1 0 0> <0 0 1> 307.7
ZnSe (mp-1190) <1 1 0> <1 0 1> 280.8
ZnSe (mp-1190) <1 1 1> <0 0 1> 284.0
KTaO3 (mp-3614) <1 0 0> <0 0 1> 213.0
KTaO3 (mp-3614) <1 1 0> <1 0 0> 203.7
KTaO3 (mp-3614) <1 1 1> <0 0 1> 142.0
CdS (mp-672) <0 0 1> <0 0 1> 284.0
CdS (mp-672) <1 0 0> <0 0 1> 142.0
CdS (mp-672) <1 0 1> <0 0 1> 355.0
CdS (mp-672) <1 1 0> <1 1 1> 151.6
CdS (mp-672) <1 1 1> <0 0 1> 213.0
LiF (mp-1138) <1 0 0> <0 0 1> 213.0
LiF (mp-1138) <1 1 0> <1 0 1> 280.8
LiF (mp-1138) <1 1 1> <0 0 1> 142.0
Te2W (mp-22693) <0 0 1> <1 0 0> 203.7
Te2W (mp-22693) <0 1 0> <0 0 1> 213.0
Te2W (mp-22693) <0 1 1> <0 0 1> 118.3
YVO4 (mp-19133) <0 0 1> <0 0 1> 213.0
YVO4 (mp-19133) <1 1 0> <1 0 0> 203.7
TePb (mp-19717) <1 0 0> <0 0 1> 213.0
TePb (mp-19717) <1 1 0> <1 1 1> 303.3
Te2Mo (mp-602) <0 0 1> <0 0 1> 307.7
Ag (mp-124) <1 0 0> <0 0 1> 213.0
Ag (mp-124) <1 1 0> <0 0 1> 355.0
GaSe (mp-1943) <0 0 1> <0 0 1> 331.4
MoS2 (mp-1434) <1 0 0> <1 0 0> 203.7
Al (mp-134) <1 0 0> <0 0 1> 213.0
Al (mp-134) <1 1 0> <1 0 0> 203.7
Al (mp-134) <1 1 1> <0 0 1> 142.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
6 1 0 0 0 0
1 6 0 0 0 0
0 0 4 0 0 0
0 0 0 -1 0 0
0 0 0 0 -1 0
0 0 0 0 0 0
Compliance Tensor Sij (10-12Pa-1)
182 -42.9 -16.6 0 0 0
-42.9 182 -16.6 0 0 0
-16.6 -16.6 256.1 0 0 0
0 0 0 -1966.9 0 0
0 0 0 0 -1966.9 0
0 0 0 0 0 4311.4
Shear Modulus GV
1 GPa
Bulk Modulus KV
2 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
2 GPa
Shear Modulus GVRH
2 GPa
Bulk Modulus KVRH
2 GPa
Elastic Anisotropy
-3.98
Poisson's Ratio
0.12

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
512
U Values
--
Pseudopotentials
VASP PAW: Cl Cu_pv
Final Energy/Atom
-2.2614 eV
Corrected Energy
-11.3069 eV
-11.3069 eV = -11.3069 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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User remarks:
  • ordering of disordered crystal

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)