material

KAuCl4

ID:

mp-27181

DOI:

10.17188/1201392


Tags: High pressure experimental phase Potassium tetrachloroaurate

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
-1.306 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
3.37 g/cm3

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

Decomposes To
Stable
Band Gap
1.439 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
Pc [7]
Hall
P 2yc
Point Group
m
Crystal System
monoclinic

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]
ZnO (mp-2133) <0 0 1> <0 0 1> 0.000 299.7
LaAlO3 (mp-2920) <1 0 0> <1 0 1> 0.001 214.6
CdTe (mp-406) <1 1 0> <1 0 0> 0.003 247.3
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.004 59.9
InSb (mp-20012) <1 1 0> <1 0 0> 0.004 247.3
TePb (mp-19717) <1 0 0> <1 0 1> 0.004 214.6
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.006 299.7
Bi2Se3 (mp-541837) <0 0 1> <0 1 0> 0.007 226.3
SiC (mp-7631) <0 0 1> <0 0 1> 0.007 299.7
SiC (mp-11714) <0 0 1> <0 0 1> 0.007 299.7
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.008 239.8
BN (mp-984) <0 0 1> <0 1 1> 0.010 256.1
C (mp-48) <1 0 0> <1 0 0> 0.012 247.3
Ni (mp-23) <1 1 0> <0 1 0> 0.013 226.3
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.013 299.7
GdScO3 (mp-5690) <1 1 1> <1 0 -1> 0.014 288.6
ZnO (mp-2133) <1 0 0> <1 0 0> 0.019 247.3
AlN (mp-661) <1 0 0> <1 0 0> 0.021 247.3
LiGaO2 (mp-5854) <1 0 0> <1 0 1> 0.024 107.3
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.026 239.8
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.029 299.7
CdS (mp-672) <1 0 0> <0 1 1> 0.036 256.1
Al2O3 (mp-1143) <1 0 0> <1 0 -1> 0.036 192.4
TePb (mp-19717) <1 1 0> <0 0 1> 0.037 59.9
AlN (mp-661) <1 1 0> <0 0 1> 0.037 299.7
GaSe (mp-1943) <0 0 1> <0 0 1> 0.037 179.8
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.037 299.7
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.038 299.7
TePb (mp-19717) <1 1 1> <0 0 1> 0.039 299.7
SiC (mp-8062) <1 1 0> <0 0 1> 0.040 239.8
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.041 299.7
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.043 239.8
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.044 239.8
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.046 59.9
SiC (mp-11714) <1 0 0> <1 0 0> 0.047 247.3
Mg (mp-153) <1 0 0> <0 0 1> 0.050 299.7
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.051 164.8
GaN (mp-804) <0 0 1> <1 0 1> 0.051 107.3
GaSe (mp-1943) <1 1 0> <0 0 1> 0.052 119.9
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.052 164.8
LaF3 (mp-905) <1 0 1> <1 0 -1> 0.053 288.6
Al (mp-134) <1 0 0> <0 0 1> 0.053 239.8
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.054 119.9
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.057 179.8
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.059 239.8
InSb (mp-20012) <1 0 0> <0 0 1> 0.062 179.8
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.063 59.9
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.064 299.7
CdTe (mp-406) <1 0 0> <0 0 1> 0.066 179.8
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.066 299.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
18 5 4 0 -2 0
5 9 5 0 -0 0
4 5 10 0 -1 0
0 0 0 3 0 -0
-2 -0 -1 0 3 0
0 0 0 -0 0 3
Compliance Tensor Sij (10-12Pa-1)
72.9 -35.5 -9.9 0 53.1 0
-35.5 182.8 -79.4 0 -39.7 0
-9.9 -79.4 141.9 0 20.7 0
0 0 0 296.6 0 7.8
53.1 -39.7 20.7 0 407.4 0
0 0 0 7.8 0 297.3
Shear Modulus GV
3 GPa
Bulk Modulus KV
7 GPa
Shear Modulus GR
3 GPa
Bulk Modulus KR
7 GPa
Shear Modulus GVRH
3 GPa
Bulk Modulus KVRH
7 GPa
Elastic Anisotropy
0.89
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Tl3PdBr5 (mp-31287) 0.6871 0.000 3
KAuCl4 (mp-568986) 0.1744 0.000 3
Tl3PdCl5 (mp-29460) 0.6553 0.015 3
KAuI4 (mp-29519) 0.5846 0.001 3
KAuBr4 (mp-29694) 0.2033 0.000 3
KH2Au(Cl2O)2 (mp-696650) 0.7202 0.308 5
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 K_sv Au
Final Energy/Atom
-2.8714 eV
Corrected Energy
-68.9138 eV
-68.9138 eV = -68.9138 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 2607
Submitted by
User remarks:
  • High pressure experimental phase
  • Potassium tetrachloroaurate

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)