material

Cu3Au

ID:

mp-2258

DOI:

10.17188/1198800


Tags: Gold copper (1/3) Gold cupride (1/3) - HT Copper gold (3/1) Gold copper (1/3) - ordered 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
-0.035 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
11.97 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
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]
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.000 128.2
Au (mp-81) <1 1 0> <1 1 0> 0.000 221.6
Ge (mp-32) <1 1 1> <1 1 1> 0.000 172.7
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.003 113.9
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.003 356.1
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.003 161.1
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.004 227.9
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.005 128.2
InP (mp-20351) <1 0 0> <1 0 0> 0.008 71.2
BN (mp-984) <1 0 1> <1 1 1> 0.010 222.0
GaAs (mp-2534) <1 1 1> <1 1 1> 0.018 172.7
SiC (mp-11714) <1 0 0> <1 1 0> 0.018 282.0
SiC (mp-7631) <1 0 0> <1 1 0> 0.021 141.0
Ag (mp-124) <1 1 0> <1 1 0> 0.021 221.6
ZnO (mp-2133) <1 1 0> <1 1 0> 0.023 60.4
InAs (mp-20305) <1 1 0> <1 1 0> 0.025 161.1
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.029 113.9
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.032 227.9
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.035 161.1
Te2Mo (mp-602) <1 1 0> <1 1 0> 0.039 282.0
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.040 213.6
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.042 172.7
SiC (mp-11714) <0 0 1> <1 1 1> 0.046 24.7
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.051 128.2
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.053 221.6
SiC (mp-7631) <0 0 1> <1 1 1> 0.053 24.7
C (mp-66) <1 0 0> <1 0 0> 0.055 113.9
TePb (mp-19717) <1 1 0> <1 1 0> 0.056 60.4
TePb (mp-19717) <1 1 1> <1 1 1> 0.057 74.0
C (mp-66) <1 1 0> <1 1 0> 0.058 161.1
SiC (mp-8062) <1 1 0> <1 1 0> 0.068 80.6
SiC (mp-8062) <1 1 1> <1 1 1> 0.069 98.7
SiC (mp-7631) <1 1 0> <1 1 0> 0.071 80.6
SiC (mp-11714) <1 1 0> <1 1 0> 0.073 161.1
NaCl (mp-22862) <1 0 0> <1 0 0> 0.075 128.2
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.076 40.3
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.079 222.0
NaCl (mp-22862) <1 1 0> <1 1 0> 0.081 181.3
SiC (mp-11714) <1 1 1> <1 1 0> 0.083 221.6
CdS (mp-672) <1 0 0> <1 1 0> 0.083 342.4
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.087 213.6
Ni (mp-23) <1 1 1> <1 1 0> 0.091 322.3
ZrO2 (mp-2858) <1 0 -1> <1 1 0> 0.093 181.3
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.093 128.2
PbS (mp-21276) <1 0 0> <1 0 0> 0.093 71.2
GaTe (mp-542812) <1 0 -1> <1 1 0> 0.113 302.1
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.116 128.2
GaSe (mp-1943) <0 0 1> <1 0 0> 0.117 99.7
MoSe2 (mp-1634) <1 0 1> <1 1 0> 0.124 261.8
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.125 128.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
178 123 123 0 0 0
123 178 123 0 0 0
123 123 178 0 0 0
0 0 0 68 0 0
0 0 0 0 68 0
0 0 0 0 0 68
Compliance Tensor Sij (10-12Pa-1)
12.9 -5.3 -5.3 0 0 0
-5.3 12.9 -5.3 0 0 0
-5.3 -5.3 12.9 0 0 0
0 0 0 14.7 0 0
0 0 0 0 14.7 0
0 0 0 0 0 14.7
Shear Modulus GV
52 GPa
Bulk Modulus KV
142 GPa
Shear Modulus GR
43 GPa
Bulk Modulus KR
142 GPa
Shear Modulus GVRH
47 GPa
Bulk Modulus KVRH
142 GPa
Elastic Anisotropy
1.05
Poisson's Ratio
0.35

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
-3.9279 eV
Corrected Energy
-15.7117 eV
-15.7117 eV = -15.7117 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 151364
  • 150666
  • 40351
  • 655034
  • 42587
  • 611743

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)