material

AlPd2

ID:

mp-2824

DOI:

10.17188/1202370


Tags: Aluminium palladium (1/2) Aluminium palladium (2/1)

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
-0.834 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
8.98 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

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]
WS2 (mp-224) <1 0 1> <0 1 1> 0.009 276.2
NdGaO3 (mp-3196) <0 1 1> <0 1 1> 0.014 157.8
Mg (mp-153) <1 1 1> <0 0 1> 0.017 90.3
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.018 45.2
LiAlO2 (mp-3427) <1 0 1> <0 1 0> 0.023 129.4
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.032 271.0
GaTe (mp-542812) <0 0 1> <0 0 1> 0.038 225.9
GaP (mp-2490) <1 0 0> <0 0 1> 0.038 90.3
ZrO2 (mp-2858) <1 0 -1> <1 1 0> 0.039 107.7
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.040 203.3
Si (mp-149) <1 0 0> <0 0 1> 0.041 90.3
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.046 90.3
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.047 43.0
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.056 43.0
YVO4 (mp-19133) <1 0 1> <0 1 1> 0.057 276.2
GaP (mp-2490) <1 1 0> <1 0 0> 0.058 43.0
C (mp-48) <0 0 1> <1 0 1> 0.061 194.4
ZrO2 (mp-2858) <1 0 1> <0 1 0> 0.063 129.4
C (mp-48) <1 0 0> <0 1 0> 0.064 97.1
LaF3 (mp-905) <0 0 1> <0 1 1> 0.066 315.7
Mg (mp-153) <1 1 0> <1 0 0> 0.067 86.1
DyScO3 (mp-31120) <1 0 1> <0 1 1> 0.068 276.2
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.068 225.9
WS2 (mp-224) <1 1 1> <0 0 1> 0.070 158.1
C (mp-48) <1 1 1> <0 1 1> 0.080 236.8
YVO4 (mp-19133) <1 0 0> <0 1 1> 0.081 276.2
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.082 344.2
Ag (mp-124) <1 1 0> <0 1 0> 0.087 97.1
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.087 90.3
KCl (mp-23193) <1 1 0> <1 0 0> 0.096 172.1
MoSe2 (mp-1634) <1 0 1> <0 1 0> 0.099 258.9
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.103 86.1
GaTe (mp-542812) <1 0 0> <0 0 1> 0.104 45.2
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.107 361.4
AlN (mp-661) <0 0 1> <0 0 1> 0.122 67.8
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.123 135.5
BN (mp-984) <1 1 1> <1 0 0> 0.125 172.1
GaTe (mp-542812) <1 0 -1> <0 0 1> 0.129 225.9
TbScO3 (mp-31119) <1 0 1> <0 1 1> 0.132 276.2
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.135 129.1
TiO2 (mp-2657) <1 0 0> <1 0 1> 0.136 97.2
GaTe (mp-542812) <1 0 1> <0 1 0> 0.141 97.1
LiNbO3 (mp-3731) <0 0 1> <1 1 0> 0.150 215.3
Fe2O3 (mp-24972) <1 1 0> <1 0 1> 0.151 243.0
KCl (mp-23193) <1 1 1> <1 1 0> 0.160 215.3
TiO2 (mp-390) <1 0 0> <1 0 0> 0.161 258.2
ZrO2 (mp-2858) <1 1 0> <1 0 1> 0.165 243.0
WS2 (mp-224) <1 1 0> <0 0 1> 0.167 158.1
Au (mp-81) <1 1 0> <0 1 0> 0.187 97.1
MgO (mp-1265) <1 1 0> <1 1 1> 0.189 233.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
218 105 127 0 0 0
105 239 138 0 0 0
127 138 228 0 0 0
0 0 0 57 0 0
0 0 0 0 66 0
0 0 0 0 0 35
Compliance Tensor Sij (10-12Pa-1)
7 -1.3 -3.1 0 0 0
-1.3 6.7 -3.3 0 0 0
-3.1 -3.3 8.2 0 0 0
0 0 0 17.6 0 0
0 0 0 0 15.1 0
0 0 0 0 0 28.5
Shear Modulus GV
53 GPa
Bulk Modulus KV
159 GPa
Shear Modulus GR
50 GPa
Bulk Modulus KR
157 GPa
Shear Modulus GVRH
51 GPa
Bulk Modulus KVRH
158 GPa
Elastic Anisotropy
0.31
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
18
U Values
--
Pseudopotentials
VASP PAW: Al Pd
Final Energy/Atom
-5.5322 eV
Corrected Energy
-66.3865 eV
-66.3865 eV = -66.3865 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 609051
  • 58115

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)