material

CuAu

ID:

mp-522

DOI:

10.17188/1263147


Tags: Gold cupride (1/1) Tetraauricupride Copper gold (1/1) - L1o type Gold copper (1/1)

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
-0.045 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
14.40 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
P4/mmm [123]
Hall
-P 4 2
Point Group
4/mmm
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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
KCl (mp-23193) <1 0 0> <0 0 1> 0.005 41.0
BN (mp-984) <1 1 1> <1 1 0> 0.005 237.3
ZnO (mp-2133) <0 0 1> <0 0 1> 0.009 65.6
TbScO3 (mp-31119) <1 1 1> <1 0 1> 0.009 213.0
WS2 (mp-224) <1 1 0> <1 0 0> 0.013 157.3
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.015 32.8
LiAlO2 (mp-3427) <1 1 0> <1 1 1> 0.018 186.5
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.019 106.6
Al (mp-134) <1 0 0> <0 0 1> 0.021 16.4
Cu (mp-30) <1 0 0> <1 0 0> 0.026 52.4
CdTe (mp-406) <1 1 0> <1 0 1> 0.031 186.4
InSb (mp-20012) <1 1 0> <1 0 1> 0.035 186.4
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.036 155.9
DyScO3 (mp-31120) <1 1 1> <1 0 1> 0.037 213.0
GaAs (mp-2534) <1 0 0> <0 0 1> 0.037 32.8
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.038 83.9
Bi2Se3 (mp-541837) <1 0 0> <1 1 0> 0.038 252.2
LaF3 (mp-905) <1 1 0> <1 1 1> 0.039 186.5
LaAlO3 (mp-2920) <1 1 1> <1 1 0> 0.040 252.2
ZrO2 (mp-2858) <1 1 0> <1 0 1> 0.046 39.9
Mg (mp-153) <1 0 1> <0 0 1> 0.047 188.7
GdScO3 (mp-5690) <0 0 1> <1 0 1> 0.051 159.8
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.060 16.4
GdScO3 (mp-5690) <1 1 1> <1 0 1> 0.060 213.0
TeO2 (mp-2125) <1 0 0> <1 0 0> 0.064 209.8
C (mp-48) <1 0 1> <1 1 0> 0.065 59.3
Ni (mp-23) <1 1 1> <0 0 1> 0.073 172.3
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.076 98.4
LaAlO3 (mp-2920) <0 0 1> <1 1 0> 0.077 252.2
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.081 172.3
Al (mp-134) <1 1 1> <1 0 0> 0.082 83.9
MgF2 (mp-1249) <0 0 1> <1 0 1> 0.092 66.6
Ge (mp-32) <1 0 0> <0 0 1> 0.093 32.8
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.096 178.3
Cu (mp-30) <1 1 0> <1 0 0> 0.096 73.4
Ga2O3 (mp-886) <1 0 -1> <1 1 1> 0.099 152.6
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.099 163.2
NaCl (mp-22862) <1 0 0> <0 0 1> 0.103 32.8
YVO4 (mp-19133) <1 1 1> <1 0 1> 0.103 253.0
InSb (mp-20012) <1 0 0> <1 0 1> 0.104 133.2
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.110 163.2
TiO2 (mp-390) <1 0 0> <1 0 1> 0.110 146.5
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.110 131.3
YVO4 (mp-19133) <1 0 1> <1 1 0> 0.114 207.7
BN (mp-984) <1 0 1> <1 1 1> 0.115 101.7
MgO (mp-1265) <1 1 1> <1 1 1> 0.115 254.3
CdTe (mp-406) <1 0 0> <1 0 1> 0.116 133.2
MgF2 (mp-1249) <1 0 1> <1 0 1> 0.116 26.6
InP (mp-20351) <1 1 1> <0 0 1> 0.117 123.1
Mg (mp-153) <0 0 1> <0 0 1> 0.117 123.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
152 118 132 0 0 0
118 152 132 0 0 0
132 132 150 0 0 0
0 0 0 61 0 0
0 0 0 0 61 0
0 0 0 0 0 38
Compliance Tensor Sij (10-12Pa-1)
27.3 -2.3 -21.8 0 0 0
-2.3 27.3 -21.8 0 0 0
-21.8 -21.8 44.9 0 0 0
0 0 0 16.5 0 0
0 0 0 0 16.5 0
0 0 0 0 0 26.2
Shear Modulus GV
37 GPa
Bulk Modulus KV
135 GPa
Shear Modulus GR
20 GPa
Bulk Modulus KR
135 GPa
Shear Modulus GVRH
28 GPa
Bulk Modulus KVRH
135 GPa
Elastic Anisotropy
4.31
Poisson's Ratio
0.40

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Cu_pv Au
Final Energy/Atom
-3.7315 eV
Corrected Energy
-14.9259 eV
-14.9259 eV = -14.9259 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 611746
  • 611749
  • 42574
  • 42575
  • 654385
  • 611740
  • 658109
  • 180861

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)