material

AlPd5I2

ID:

mp-27393

DOI:

10.17188/1201611


Tags: Palladium aluminium iodide (5/1/2)

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
-0.431 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
7.73 g/cm3

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

Decomposes To
PdI2 + AlPd5 + 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

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0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
GaP (mp-2490) <1 0 0> <0 0 1> 0.002 151.3
SiC (mp-11714) <0 0 1> <1 0 1> 0.003 173.6
SiC (mp-7631) <0 0 1> <1 0 1> 0.003 173.6
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.005 134.4
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.006 336.1
LiF (mp-1138) <1 1 1> <0 0 1> 0.009 319.3
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.009 302.5
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.010 151.3
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.014 67.2
LiF (mp-1138) <1 0 0> <0 0 1> 0.018 16.8
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.018 168.1
MoSe2 (mp-1634) <1 1 0> <0 0 1> 0.019 268.9
Ge (mp-32) <1 1 0> <0 0 1> 0.021 235.3
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.023 352.9
LiF (mp-1138) <1 1 0> <0 0 1> 0.023 117.6
C (mp-66) <1 1 1> <0 0 1> 0.025 352.9
C (mp-66) <1 1 0> <0 0 1> 0.026 252.1
LiAlO2 (mp-3427) <1 0 1> <0 0 1> 0.029 302.5
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.031 168.1
GaAs (mp-2534) <1 1 0> <0 0 1> 0.031 235.3
InAs (mp-20305) <1 0 0> <0 0 1> 0.032 151.3
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.034 218.5
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.035 168.1
Si (mp-149) <1 0 0> <0 0 1> 0.038 151.3
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.039 151.3
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.041 151.3
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.041 302.5
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.041 235.3
Ge (mp-32) <1 0 0> <0 0 1> 0.042 33.6
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.043 235.3
Ge (mp-32) <1 1 1> <1 0 0> 0.050 170.3
Mg (mp-153) <1 1 1> <0 0 1> 0.052 268.9
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.054 352.9
SiC (mp-8062) <1 1 1> <1 0 1> 0.058 260.4
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.061 319.3
SiC (mp-8062) <1 0 0> <0 0 1> 0.061 151.3
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.065 184.9
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.065 184.9
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.067 235.3
SiC (mp-11714) <1 0 0> <0 0 1> 0.077 252.1
GaAs (mp-2534) <1 0 0> <0 0 1> 0.077 33.6
GaTe (mp-542812) <1 0 -1> <0 0 1> 0.078 151.3
GaSe (mp-1943) <0 0 1> <0 0 1> 0.080 268.9
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.085 151.3
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.088 134.4
Ga2O3 (mp-886) <1 1 0> <0 0 1> 0.094 218.5
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.098 170.3
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.100 319.3
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.105 33.6
Ag (mp-124) <1 1 1> <1 1 0> 0.121 120.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
74 12 8 0 0 0
12 74 8 0 0 0
8 8 17 0 0 0
0 0 0 5 0 0
0 0 0 0 5 0
0 0 0 0 0 29
Compliance Tensor Sij (10-12Pa-1)
14.4 -1.7 -5.8 0 0 0
-1.7 14.4 -5.8 0 0 0
-5.8 -5.8 65.1 0 0 0
0 0 0 202.9 0 0
0 0 0 0 202.9 0
0 0 0 0 0 34.3
Shear Modulus GV
17 GPa
Bulk Modulus KV
24 GPa
Shear Modulus GR
9 GPa
Bulk Modulus KR
15 GPa
Shear Modulus GVRH
13 GPa
Bulk Modulus KVRH
20 GPa
Elastic Anisotropy
5.53
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
64
U Values
--
Pseudopotentials
VASP PAW: Al Pd I
Final Energy/Atom
-4.5123 eV
Corrected Energy
-36.0982 eV
-36.0982 eV = -36.0982 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 14164

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)