material

AlCuAu2

ID:

mp-867306

DOI:

10.17188/1311975


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
-0.256 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
12.91 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
Fm3m [225]
Hall
-F 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.000 68.6
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.000 68.6
C (mp-48) <0 0 1> <1 1 1> 0.001 68.6
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.001 198.1
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.004 356.5
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.007 39.6
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.008 56.0
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.008 68.6
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.010 316.9
WS2 (mp-224) <0 0 1> <1 1 1> 0.012 274.4
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.012 316.9
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.012 158.4
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.012 274.4
Te2Mo (mp-602) <1 0 0> <1 1 1> 0.021 274.4
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.027 168.1
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.028 205.8
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.031 356.5
Si (mp-149) <1 1 0> <1 1 0> 0.031 168.1
Si (mp-149) <1 1 1> <1 1 1> 0.032 205.8
InP (mp-20351) <1 0 0> <1 0 0> 0.038 316.9
C (mp-66) <1 0 0> <1 0 0> 0.042 316.9
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.045 316.9
Mg (mp-153) <0 0 1> <1 1 1> 0.051 274.4
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.052 205.8
Ni (mp-23) <1 0 0> <1 0 0> 0.060 158.4
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.061 198.1
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.062 277.3
Cu (mp-30) <1 1 0> <1 1 0> 0.064 56.0
Cu (mp-30) <1 1 1> <1 1 1> 0.066 68.6
Ni (mp-23) <1 1 1> <1 1 1> 0.068 274.4
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.075 79.2
SiC (mp-11714) <0 0 1> <1 0 0> 0.076 198.1
ZnO (mp-2133) <1 0 1> <1 1 0> 0.082 280.1
Au (mp-81) <1 0 0> <1 0 0> 0.087 158.4
Ga2O3 (mp-886) <1 0 0> <1 1 1> 0.088 274.4
C (mp-48) <1 0 1> <1 1 0> 0.089 336.1
SiC (mp-8062) <1 1 1> <1 0 0> 0.091 198.1
GaN (mp-804) <0 0 1> <1 0 0> 0.091 316.9
Au (mp-81) <1 1 0> <1 1 0> 0.096 224.1
InSb (mp-20012) <1 0 0> <1 0 0> 0.103 356.5
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.103 316.9
Te2W (mp-22693) <1 0 1> <1 0 0> 0.105 198.1
CdWO4 (mp-19387) <0 0 1> <1 1 1> 0.111 274.4
MoS2 (mp-1434) <1 0 1> <1 0 0> 0.118 277.3
Te2W (mp-22693) <1 0 0> <1 0 0> 0.118 198.1
ZnO (mp-2133) <1 1 0> <1 1 0> 0.118 336.1
Mg (mp-153) <1 0 0> <1 1 0> 0.121 168.1
SiC (mp-7631) <0 0 1> <1 1 0> 0.122 168.1
AlN (mp-661) <0 0 1> <1 1 0> 0.124 168.1
CdTe (mp-406) <1 0 0> <1 0 0> 0.124 356.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
140 124 124 0 -0 0
124 140 124 0 0 0
124 124 140 0 0 0
0 0 0 60 0 0
-0 0 0 0 60 0
0 0 0 0 0 60
Compliance Tensor Sij (10-12Pa-1)
42.8 -20.1 -20.1 0 0 0
-20.1 42.8 -20.1 0 0 0
-20.1 -20.1 42.8 0 0 0
0 0 0 16.7 0 0
0 0 0 0 16.7 0
0 0 0 0 0 16.7
Shear Modulus GV
39 GPa
Bulk Modulus KV
129 GPa
Shear Modulus GR
17 GPa
Bulk Modulus KR
129 GPa
Shear Modulus GVRH
28 GPa
Bulk Modulus KVRH
129 GPa
Elastic Anisotropy
6.80
Poisson's Ratio
0.40

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Al Cu_pv Au
Final Energy/Atom
-3.8547 eV
Corrected Energy
-15.4189 eV
-15.4189 eV = -15.4189 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)