material

CuAu3

ID:

mp-2103

DOI:

10.17188/1196273


Tags: Gold copper (3/1) Auricupride

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
-0.015 eV

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

Energy Above Hull / Atom
0.007 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
16.32 g/cm3

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

Decomposes To
Au + CuAu
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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
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]
CdS (mp-672) <0 0 1> <1 1 1> 0.000 199.2
Ni (mp-23) <1 1 0> <1 1 0> 0.001 69.7
Ni (mp-23) <1 1 1> <1 1 1> 0.001 85.4
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.004 199.2
Mg (mp-153) <0 0 1> <1 1 1> 0.005 113.8
CdTe (mp-406) <1 1 0> <1 1 0> 0.007 185.9
InAs (mp-20305) <1 1 1> <1 1 1> 0.009 199.2
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.010 32.9
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.010 46.5
KCl (mp-23193) <1 0 0> <1 0 0> 0.014 82.1
InSb (mp-20012) <1 1 0> <1 1 0> 0.015 185.9
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.016 255.6
Cu (mp-30) <1 0 0> <1 0 0> 0.019 65.7
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.020 312.2
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.026 312.2
GaAs (mp-2534) <1 0 0> <1 0 0> 0.030 32.9
GaAs (mp-2534) <1 1 0> <1 1 0> 0.032 46.5
CdS (mp-672) <1 0 1> <1 1 0> 0.033 162.6
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.034 232.3
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.035 98.6
GaP (mp-2490) <1 1 0> <1 1 0> 0.035 255.6
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.037 213.6
Al (mp-134) <1 0 0> <1 0 0> 0.039 16.4
CdSe (mp-2691) <1 1 1> <1 1 1> 0.039 199.2
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.039 113.8
WS2 (mp-224) <0 0 1> <1 1 1> 0.040 113.8
SiC (mp-7631) <1 0 0> <1 0 0> 0.040 328.6
Al (mp-134) <1 1 0> <1 1 0> 0.040 23.2
Si (mp-149) <1 1 0> <1 1 0> 0.040 255.6
Al (mp-134) <1 1 1> <1 1 1> 0.041 28.5
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.041 199.2
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.042 46.5
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.044 232.3
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.046 255.6
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.048 185.9
TiO2 (mp-390) <0 0 1> <1 0 0> 0.050 131.4
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.053 246.4
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.056 131.4
WSe2 (mp-1821) <1 0 0> <1 1 0> 0.057 302.0
BN (mp-984) <0 0 1> <1 1 1> 0.060 113.8
GaSb (mp-1156) <1 1 1> <1 1 1> 0.065 199.2
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.069 131.4
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.071 209.1
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.078 46.5
ZrO2 (mp-2858) <1 1 0> <1 1 0> 0.083 278.8
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.084 255.6
LaF3 (mp-905) <1 0 0> <1 0 0> 0.084 213.6
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.087 23.2
Ge (mp-32) <1 0 0> <1 0 0> 0.089 32.9
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.091 147.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
165 133 133 0 0 0
133 165 133 0 0 0
133 133 165 0 0 0
0 0 0 41 0 0
0 0 0 0 41 0
0 0 0 0 0 41
Compliance Tensor Sij (10-12Pa-1)
21.6 -9.6 -9.6 0 0 0
-9.6 21.6 -9.6 0 0 0
-9.6 -9.6 21.6 0 0 0
0 0 0 24.4 0 0
0 0 0 0 24.4 0
0 0 0 0 0 24.4
Shear Modulus GV
31 GPa
Bulk Modulus KV
143 GPa
Shear Modulus GR
25 GPa
Bulk Modulus KR
143 GPa
Shear Modulus GVRH
28 GPa
Bulk Modulus KVRH
143 GPa
Elastic Anisotropy
1.14
Poisson's Ratio
0.41

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Cu_pv Au
Final Energy/Atom
-3.4956 eV
Corrected Energy
-13.9823 eV
-13.9823 eV = -13.9823 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 611744
  • 56266

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)