material

Al2Cu

ID:

mp-985806

DOI:

10.17188/1316752


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
-0.176 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
4.05 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]
LiF (mp-1138) <1 0 0> <1 0 0> 0.000 33.4
LiF (mp-1138) <1 1 0> <1 1 0> 0.000 47.2
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.000 66.7
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.000 94.4
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.005 266.9
C (mp-66) <1 0 0> <1 0 0> 0.009 166.8
MgO (mp-1265) <1 1 0> <1 1 0> 0.011 283.1
Ge (mp-32) <1 0 0> <1 0 0> 0.011 33.4
Ge (mp-32) <1 1 0> <1 1 0> 0.011 47.2
Ge (mp-32) <1 1 1> <1 1 1> 0.012 57.8
SiC (mp-11714) <0 0 1> <1 1 1> 0.012 57.8
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.012 233.5
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.012 141.5
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.012 94.4
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.015 166.8
SiC (mp-7631) <0 0 1> <1 1 1> 0.015 57.8
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.017 94.4
SiC (mp-8062) <1 1 1> <1 1 1> 0.023 231.1
BN (mp-984) <0 0 1> <1 0 0> 0.025 266.9
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.026 166.8
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.036 266.9
Si (mp-149) <1 0 0> <1 0 0> 0.041 266.9
GaAs (mp-2534) <1 0 0> <1 0 0> 0.042 33.4
GaAs (mp-2534) <1 1 0> <1 1 0> 0.045 47.2
GaAs (mp-2534) <1 1 1> <1 1 1> 0.046 57.8
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.048 141.5
AlN (mp-661) <0 0 1> <1 1 1> 0.056 231.1
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.067 133.4
InSb (mp-20012) <1 1 0> <1 1 0> 0.067 188.7
InSb (mp-20012) <1 1 1> <1 1 1> 0.069 231.1
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.072 33.4
TiO2 (mp-390) <1 0 0> <1 0 0> 0.075 333.6
LiF (mp-1138) <1 1 1> <1 0 0> 0.076 233.5
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.077 47.2
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.079 57.8
CdTe (mp-406) <1 1 0> <1 1 0> 0.084 188.7
CdTe (mp-406) <1 1 1> <1 1 1> 0.086 231.1
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.092 173.3
GaSe (mp-1943) <0 0 1> <1 1 0> 0.095 188.7
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.119 166.8
GaN (mp-804) <0 0 1> <1 0 0> 0.123 333.6
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.133 233.5
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.134 233.5
BN (mp-984) <1 1 1> <1 1 0> 0.141 235.9
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.152 266.9
Ni (mp-23) <1 1 0> <1 1 0> 0.154 141.5
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.175 231.1
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.179 94.4
Ga2O3 (mp-886) <0 1 0> <1 1 0> 0.180 141.5
InAs (mp-20305) <1 0 0> <1 0 0> 0.181 300.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
144 78 78 0 0 0
78 144 78 0 0 0
78 78 144 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)
11.2 -3.9 -3.9 0 0 0
-3.9 11.2 -3.9 0 0 0
-3.9 -3.9 11.2 0 0 0
0 0 0 16.8 0 0
0 0 0 0 16.8 0
0 0 0 0 0 16.8
Shear Modulus GV
49 GPa
Bulk Modulus KV
100 GPa
Shear Modulus GR
45 GPa
Bulk Modulus KR
100 GPa
Shear Modulus GVRH
47 GPa
Bulk Modulus KVRH
100 GPa
Elastic Anisotropy
0.42
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
59
U Values
--
Pseudopotentials
VASP PAW: Al Cu_pv
Final Energy/Atom
-4.0412 eV
Corrected Energy
-12.1237 eV
-12.1237 eV = -12.1237 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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User remarks:
  • MP user submission

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)