material

AlCuPd2

ID:

mp-866296

DOI:

10.17188/1311542


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
-0.619 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
9.05 g/cm3

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

Decomposes To
Cu + AlPd2
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]
Ag (mp-124) <1 1 0> <1 0 0> -0.204 73.5
GaTe (mp-542812) <1 0 1> <1 0 0> -0.144 293.8
MgF2 (mp-1249) <1 1 0> <1 0 0> -0.115 330.5
TiO2 (mp-2657) <1 0 0> <1 0 0> -0.096 110.2
AlN (mp-661) <1 0 0> <1 0 0> -0.074 110.2
Te2Mo (mp-602) <0 0 1> <1 0 0> -0.073 110.2
Ga2O3 (mp-886) <1 0 1> <1 0 0> -0.035 183.6
SiC (mp-11714) <1 0 1> <1 0 0> -0.025 257.1
Mg (mp-153) <1 0 0> <1 0 0> -0.011 183.6
ZnO (mp-2133) <1 1 0> <1 0 0> -0.006 330.5
TeO2 (mp-2125) <1 1 0> <1 0 0> -0.002 293.8
Al (mp-134) <1 0 0> <1 0 0> 0.000 146.9
Al (mp-134) <1 1 0> <1 1 0> 0.000 207.8
Ag (mp-124) <1 0 0> <1 0 0> 0.002 293.8
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.014 146.9
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.016 207.8
C (mp-66) <1 0 0> <1 0 0> 0.017 330.5
Ni (mp-23) <1 1 0> <1 1 0> 0.021 51.9
Ni (mp-23) <1 1 1> <1 1 1> 0.022 63.6
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.023 155.8
C (mp-48) <0 0 1> <1 1 1> 0.023 63.6
ZnO (mp-2133) <0 0 1> <1 1 1> 0.027 254.4
Au (mp-81) <1 1 1> <1 0 0> 0.028 183.6
Au (mp-81) <1 0 0> <1 0 0> 0.029 293.8
GaN (mp-804) <1 0 0> <1 0 0> 0.032 183.6
NaCl (mp-22862) <1 0 0> <1 0 0> 0.038 293.8
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.046 155.8
Ni (mp-23) <1 0 0> <1 1 0> 0.047 259.7
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.048 73.5
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.056 103.9
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.065 293.8
KCl (mp-23193) <1 0 0> <1 0 0> 0.065 330.5
ZnO (mp-2133) <1 0 1> <1 0 0> 0.078 220.4
SiC (mp-11714) <0 0 1> <1 1 1> 0.079 254.4
AlN (mp-661) <0 0 1> <1 0 0> 0.082 293.8
CdS (mp-672) <1 0 1> <1 1 0> 0.084 259.7
SiC (mp-7631) <0 0 1> <1 1 1> 0.088 254.4
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.101 190.8
GaAs (mp-2534) <1 0 0> <1 0 0> 0.106 293.8
MgO (mp-1265) <1 0 0> <1 0 0> 0.115 36.7
TiO2 (mp-390) <0 0 1> <1 0 0> 0.123 73.5
C (mp-48) <1 1 0> <1 0 0> 0.126 330.5
Ag (mp-124) <1 1 1> <1 0 0> 0.133 183.6
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.134 207.8
MgO (mp-1265) <1 1 0> <1 1 0> 0.134 51.9
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.135 207.8
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.137 257.1
C (mp-66) <1 1 0> <1 1 0> 0.152 311.6
TiO2 (mp-2657) <1 1 0> <1 1 0> 0.159 155.8
LaF3 (mp-905) <1 0 0> <1 1 1> 0.167 318.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
137 160 160 0 0 -0
160 137 160 -0 0 0
160 160 137 0 -0 0
0 -0 0 83 0 0
0 0 -0 0 83 0
-0 0 0 0 0 83
Compliance Tensor Sij (10-12Pa-1)
-28.3 15.2 15.2 0 0 0
15.2 -28.3 15.2 0 0 0
15.2 15.2 -28.3 0 0 0
0 0 0 12.1 0 0
0 0 0 0 12.1 0
0 0 0 0 0 12.1
Shear Modulus GV
45 GPa
Bulk Modulus KV
152 GPa
Shear Modulus GR
-36 GPa
Bulk Modulus KR
152 GPa
Shear Modulus GVRH
4 GPa
Bulk Modulus KVRH
152 GPa
Elastic Anisotropy
-11.21
Poisson's Ratio
0.49

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
432
U Values
--
Pseudopotentials
VASP PAW: Al Cu_pv Pd
Final Energy/Atom
-5.1667 eV
Corrected Energy
-20.6669 eV
-20.6669 eV = -20.6669 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)