material

AlPd

ID:

mp-7189

DOI:

10.17188/1287102


Tags: High pressure experimental phase Aluminium palladium (1/1) - HT Aluminium palladium (1/1)

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
FM
Formation Energy / Atom
-0.907 eV

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

Energy Above Hull / Atom
0.002 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
7.49 g/cm3

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

Decomposes To
AlPd
Band Gap
0.142 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
P213 [198]
Hall
P 2ac 2ab 3
Point Group
23
Crystal System
cubic
We have not yet calculated a detailed bandstructure for this material

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]
LiF (mp-1138) <1 0 0> <1 0 0> 0.000 216.9
Mg (mp-153) <0 0 1> <1 1 1> 0.001 166.9
CdSe (mp-2691) <1 0 0> <1 0 0> 0.001 192.8
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.001 125.2
MgO (mp-1265) <1 1 1> <1 1 1> 0.005 125.2
MgO (mp-1265) <1 1 0> <1 1 0> 0.005 102.2
PbS (mp-21276) <1 1 0> <1 1 0> 0.007 102.2
GaSb (mp-1156) <1 0 0> <1 0 0> 0.008 192.8
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.009 166.9
WS2 (mp-224) <0 0 1> <1 1 1> 0.009 166.9
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.017 125.2
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.017 125.2
Cu (mp-30) <1 1 0> <1 1 0> 0.019 204.5
SiC (mp-8062) <1 0 0> <1 0 0> 0.020 96.4
Mg (mp-153) <1 1 1> <1 0 0> 0.023 120.5
PbSe (mp-2201) <1 0 0> <1 0 0> 0.026 192.8
C (mp-48) <1 0 1> <1 1 0> 0.027 238.5
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.028 216.9
TePb (mp-19717) <1 0 0> <1 0 0> 0.028 216.9
C (mp-48) <0 0 1> <1 0 0> 0.034 168.7
GaP (mp-2490) <1 0 0> <1 0 0> 0.035 120.5
Si (mp-149) <1 0 0> <1 0 0> 0.039 120.5
Fe3O4 (mp-19306) <1 1 1> <1 1 1> 0.042 125.2
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.042 102.2
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.043 192.8
ZnO (mp-2133) <1 1 0> <1 1 0> 0.045 272.6
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.045 120.5
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.048 192.8
Cu (mp-30) <1 1 1> <1 1 1> 0.050 292.1
CdS (mp-672) <1 0 1> <1 0 0> 0.053 361.4
NaCl (mp-22862) <1 1 1> <1 1 1> 0.054 166.9
NaCl (mp-22862) <1 1 0> <1 1 0> 0.054 136.3
InAs (mp-20305) <1 0 0> <1 0 0> 0.062 192.8
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.064 272.6
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.065 216.9
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.068 166.9
BN (mp-984) <0 0 1> <1 0 0> 0.075 192.8
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.082 120.5
AlN (mp-661) <1 0 1> <1 0 0> 0.083 265.1
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.084 192.8
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.102 68.2
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.123 333.9
GaN (mp-804) <1 0 0> <1 0 0> 0.128 289.1
Ni (mp-23) <1 1 1> <1 0 0> 0.131 168.7
CdTe (mp-406) <1 0 0> <1 0 0> 0.138 216.9
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.139 313.2
ZnO (mp-2133) <1 0 0> <1 0 0> 0.157 313.2
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.159 361.4
PbS (mp-21276) <1 0 0> <1 1 1> 0.164 292.1
InSb (mp-20012) <1 0 0> <1 0 0> 0.165 216.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
241 101 101 0 0 0
101 241 101 0 0 0
101 101 241 0 0 0
0 0 0 62 0 0
0 0 0 0 62 0
0 0 0 0 0 62
Compliance Tensor Sij (10-12Pa-1)
5.5 -1.6 -1.6 0 0 0
-1.6 5.5 -1.6 0 0 0
-1.6 -1.6 5.5 0 0 0
0 0 0 16.1 0 0
0 0 0 0 16.1 0
0 0 0 0 0 16.1
Shear Modulus GV
65 GPa
Bulk Modulus KV
148 GPa
Shear Modulus GR
65 GPa
Bulk Modulus KR
148 GPa
Shear Modulus GVRH
65 GPa
Bulk Modulus KVRH
148 GPa
Elastic Anisotropy
0.02
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
AgHg (mp-758523) 0.0332 0.089 2
HfSb (mp-1079914) 0.0945 0.000 2
CoSi (mp-7577) 0.0603 0.000 2
MgPt (mp-12651) 0.0000 0.000 2
SiNi (mp-1095177) 0.0624 0.101 2
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 Pd
Final Energy/Atom
-5.3725 eV
Corrected Energy
-42.9802 eV
-42.9802 eV = -42.9802 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 609044
  • 58114
Submitted by
User remarks:
  • High pressure experimental phase
  • Aluminium palladium (1/1)

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)