material

KAuCl4

ID:

mp-27181

DOI:

10.17188/1201392


Tags: 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
Unknown
Formation Energy / Atom
-1.307 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 ↑ ↓

  • 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

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
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


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ICSD IDs
  • 2607

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)