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
-0.618 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.003 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
AlPd2 + Cu
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 ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ho2MnOs (mp-983409) 0.0000 0.000 3
LiFePd2 (mp-973979) 0.0000 0.013 3
Ce2AgPb (mp-867239) 0.0000 0.042 3
SrCrPd2 (mp-631494) 0.0000 0.602 3
Lu2IrRh (mp-865623) 0.0000 0.000 3
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSnAu (mp-7554) 0.0000 0.063 4
LiMgSbPt (mp-571584) 0.0000 0.080 4
LiMgSbPd (mp-10179) 0.0000 0.067 4
LiMgSnPt (mp-11806) 0.0000 0.000 4
Mg3Pa (mp-978291) 0.0000 0.359 2
MgRe3 (mp-977283) 0.0000 0.257 2
Pa3Tc (mp-973853) 0.0000 0.128 2
Fe9Co7 (mp-601842) 0.0000 0.000 2
HfCu3 (mp-865176) 0.0000 0.064 2
Br (mp-673171) 0.0000 0.616 1
Ti (mp-73) 0.0000 0.114 1
I (mp-684663) 0.0000 0.455 1
Cr (mp-90) 0.0000 0.000 1
Bi (mp-568610) 0.0000 0.153 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Al Cu_pv Pd
Final Energy/Atom
-5.1709 eV
Corrected Energy
-20.6837 eV
-20.6837 eV = -20.6837 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)