material

YAlPd

ID:

mp-12961

DOI:

10.17188/1189294


Tags: Yttrium palladium aluminium (1/1/1)

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
Unknown
Formation Energy / Atom
-0.878 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
6.10 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
P62m [189]
Hall
P 6 2
Point Group
6m2
Crystal System
hexagonal

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]
ZnO (mp-2133) <0 0 1> <0 0 1> 0.000 177.9
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.002 177.9
SiC (mp-8062) <1 1 1> <0 0 1> 0.008 133.4
CaF2 (mp-2741) <1 0 0> <1 1 0> 0.011 152.0
C (mp-48) <0 0 1> <1 0 0> 0.011 263.3
GaP (mp-2490) <1 0 0> <1 1 0> 0.017 152.0
YAlO3 (mp-3792) <1 0 0> <1 0 1> 0.023 159.7
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.027 266.1
InAs (mp-20305) <1 0 0> <1 1 0> 0.027 152.0
NdGaO3 (mp-3196) <1 1 0> <1 1 0> 0.029 304.0
C (mp-48) <1 1 0> <1 0 0> 0.030 234.0
ZnTe (mp-2176) <1 0 0> <1 1 0> 0.035 152.0
LiF (mp-1138) <1 1 0> <1 0 0> 0.046 117.0
C (mp-66) <1 0 0> <1 0 0> 0.048 204.8
C (mp-48) <1 0 1> <1 0 0> 0.049 321.8
SiC (mp-7631) <0 0 1> <1 0 0> 0.053 58.5
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.053 222.3
WS2 (mp-224) <1 1 0> <1 0 0> 0.055 234.0
SiC (mp-11714) <0 0 1> <1 0 0> 0.059 58.5
SiC (mp-8062) <1 0 0> <1 1 0> 0.064 152.0
Ga2O3 (mp-886) <1 0 -1> <1 1 0> 0.064 152.0
SiC (mp-11714) <1 0 0> <1 1 0> 0.069 253.3
GaTe (mp-542812) <1 0 1> <1 0 0> 0.075 292.5
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.078 117.0
MoSe2 (mp-1634) <1 1 0> <1 1 1> 0.082 269.6
C (mp-66) <1 1 0> <1 0 0> 0.085 146.3
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.089 50.7
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.095 222.3
Cu (mp-30) <1 1 0> <1 0 0> 0.098 146.3
Ga2O3 (mp-886) <1 0 1> <1 0 1> 0.100 319.3
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.102 311.2
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.103 44.5
MgAl2O4 (mp-3536) <1 0 0> <1 1 0> 0.108 202.7
WS2 (mp-224) <1 1 1> <1 0 0> 0.109 234.0
Mg (mp-153) <0 0 1> <1 0 0> 0.110 234.0
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.117 263.3
LiF (mp-1138) <1 0 0> <1 1 0> 0.123 50.7
Al (mp-134) <1 1 0> <1 0 0> 0.127 117.0
GaAs (mp-2534) <1 1 0> <1 0 0> 0.130 234.0
AlN (mp-661) <0 0 1> <1 0 0> 0.134 58.5
Ge (mp-32) <1 1 0> <1 0 0> 0.135 234.0
BN (mp-984) <0 0 1> <1 0 0> 0.139 204.8
ZnSe (mp-1190) <1 1 0> <1 0 0> 0.140 234.0
C (mp-48) <1 0 0> <1 1 0> 0.148 253.3
DyScO3 (mp-31120) <0 1 0> <1 1 0> 0.157 304.0
CdSe (mp-2691) <1 0 0> <1 1 0> 0.164 152.0
CsI (mp-614603) <1 0 0> <1 1 0> 0.166 304.0
CdWO4 (mp-19387) <1 1 0> <1 1 0> 0.167 202.7
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.178 222.3
PbSe (mp-2201) <1 1 0> <0 0 1> 0.182 222.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
124 60 94 0 0 0
60 124 94 0 0 0
94 94 104 0 0 0
0 0 0 48 0 0
0 0 0 0 48 0
0 0 0 0 0 32
Compliance Tensor Sij (10-12Pa-1)
41.8 26.1 -61.3 0 0 0
26.1 41.8 -61.3 0 0 0
-61.3 -61.3 120.1 0 0 0
0 0 0 20.7 0 0
0 0 0 0 20.7 0
0 0 0 0 0 31.4
Shear Modulus GV
33 GPa
Bulk Modulus KV
94 GPa
Shear Modulus GR
11 GPa
Bulk Modulus KR
92 GPa
Shear Modulus GVRH
22 GPa
Bulk Modulus KVRH
93 GPa
Elastic Anisotropy
10.47
Poisson's Ratio
0.39

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
35
U Values
--
Pseudopotentials
VASP PAW: Al Y_sv Pd
Final Energy/Atom
-6.0075 eV
Corrected Energy
-54.0674 eV
-54.0674 eV = -54.0674 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 156923

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)