material

Al3Pd5

ID:

mp-16523

DOI:

10.17188/1191976


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
-0.854 eV

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

Energy Above Hull / Atom
0.001 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
8.65 g/cm3

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

Decomposes To
AlPd + 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
Pbam [55]
Hall
-P 2 2ab
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%)

X-Ray Absorption Spectra

FEFF XANES

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

Apply Gaussian smoothing:

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]
Ge (mp-32) <1 1 1> <0 1 0> 0.014 173.3
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.028 288.4
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.028 110.9
C (mp-48) <1 0 0> <1 0 1> 0.030 309.1
C (mp-48) <0 0 1> <1 1 0> 0.040 288.6
CdWO4 (mp-19387) <0 0 1> <0 1 1> 0.049 243.3
DyScO3 (mp-31120) <0 1 1> <0 0 1> 0.051 266.2
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.054 173.1
C (mp-48) <1 0 1> <0 0 1> 0.060 199.7
GaAs (mp-2534) <1 1 1> <0 1 0> 0.061 173.3
ZrO2 (mp-2858) <1 0 -1> <1 1 0> 0.063 72.2
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.076 332.8
CdS (mp-672) <1 0 0> <1 1 0> 0.085 144.3
LaAlO3 (mp-2920) <1 0 0> <0 0 1> 0.085 288.4
Al (mp-134) <1 1 0> <1 0 1> 0.086 185.5
CdS (mp-672) <0 0 1> <1 0 0> 0.086 230.8
BN (mp-984) <1 0 0> <1 0 1> 0.089 309.1
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.091 88.7
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.092 57.7
Au (mp-81) <1 1 1> <0 1 1> 0.094 243.3
ZnSe (mp-1190) <1 1 0> <1 0 1> 0.095 185.5
ZnO (mp-2133) <0 0 1> <1 0 1> 0.099 185.5
Si (mp-149) <1 0 0> <0 0 1> 0.099 88.7
ZnSe (mp-1190) <1 1 1> <0 1 0> 0.105 173.3
TiO2 (mp-390) <1 0 0> <0 1 0> 0.106 259.9
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.107 199.7
AlN (mp-661) <1 0 0> <1 0 0> 0.118 173.1
TeO2 (mp-2125) <1 0 1> <1 0 1> 0.121 309.1
GaAs (mp-2534) <1 1 0> <1 0 1> 0.126 185.5
KTaO3 (mp-3614) <1 1 0> <1 0 1> 0.128 185.5
C (mp-48) <1 1 1> <0 1 0> 0.130 303.2
Ga2O3 (mp-886) <1 0 0> <0 1 1> 0.130 146.0
TePb (mp-19717) <1 1 0> <0 1 0> 0.133 303.2
NaCl (mp-22862) <1 0 0> <0 1 1> 0.134 97.3
KTaO3 (mp-3614) <1 0 0> <0 1 1> 0.136 48.7
Fe3O4 (mp-19306) <1 0 0> <0 1 1> 0.137 146.0
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.141 44.4
AlN (mp-661) <1 1 1> <1 0 0> 0.145 57.7
NdGaO3 (mp-3196) <0 0 1> <1 0 1> 0.147 61.8
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.147 115.4
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.147 230.8
TbScO3 (mp-31119) <0 1 1> <0 0 1> 0.148 266.2
Al (mp-134) <1 0 0> <0 1 1> 0.161 48.7
SiC (mp-7631) <0 0 1> <0 0 1> 0.167 66.6
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.169 230.8
SiC (mp-11714) <0 0 1> <0 0 1> 0.170 66.6
MgO (mp-1265) <1 0 0> <0 1 1> 0.170 146.0
ZrO2 (mp-2858) <1 1 -1> <1 1 1> 0.172 226.5
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.177 61.8
NaCl (mp-22862) <1 1 0> <1 0 1> 0.177 185.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
248 90 123 0 0 0
90 246 133 0 0 0
123 133 215 0 0 0
0 0 0 55 0 0
0 0 0 0 57 0
0 0 0 0 0 29
Compliance Tensor Sij (10-12Pa-1)
5.7 -0.5 -2.9 0 0 0
-0.5 6.1 -3.5 0 0 0
-2.9 -3.5 8.5 0 0 0
0 0 0 18.1 0 0
0 0 0 0 17.5 0
0 0 0 0 0 35
Shear Modulus GV
52 GPa
Bulk Modulus KV
156 GPa
Shear Modulus GR
47 GPa
Bulk Modulus KR
156 GPa
Shear Modulus GVRH
50 GPa
Bulk Modulus KVRH
156 GPa
Elastic Anisotropy
0.60
Poisson's Ratio
0.36

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
-5.4923 eV
Corrected Energy
-87.8764 eV
-87.8764 eV = -87.8764 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)