material

HfAlPd2

ID:

mp-16501

DOI:

10.17188/1191910


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

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
-0.832 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
10.45 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

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]
GaAs (mp-2534) <1 0 0> <1 0 0> 0.000 165.4
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.009 165.4
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.009 286.5
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.013 117.0
Ge (mp-32) <1 0 0> <1 0 0> 0.014 165.4
CsI (mp-614603) <1 1 0> <1 1 0> 0.015 175.4
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.016 175.4
C (mp-66) <1 0 0> <1 0 0> 0.016 165.4
C (mp-66) <1 1 1> <1 1 1> 0.017 286.5
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.031 248.1
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.033 175.4
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.043 165.4
Mg (mp-153) <0 0 1> <1 1 0> 0.048 175.4
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.057 175.4
LiF (mp-1138) <1 0 0> <1 0 0> 0.058 82.7
Ni (mp-23) <1 1 0> <1 0 0> 0.067 330.8
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.074 286.5
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.078 175.4
WS2 (mp-224) <0 0 1> <1 1 0> 0.078 175.4
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.081 143.2
ZnO (mp-2133) <0 0 1> <1 0 0> 0.082 330.8
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.086 286.5
GaN (mp-804) <0 0 1> <1 0 0> 0.088 289.4
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.091 165.4
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.098 71.6
KCl (mp-23193) <1 0 0> <1 0 0> 0.103 41.3
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.104 206.7
KCl (mp-23193) <1 1 0> <1 1 0> 0.107 58.5
KCl (mp-23193) <1 1 1> <1 1 1> 0.108 71.6
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.121 233.9
CdS (mp-672) <1 1 1> <1 0 0> 0.123 206.7
Ni (mp-23) <1 0 0> <1 0 0> 0.124 206.7
Al (mp-134) <1 0 0> <1 0 0> 0.164 82.7
C (mp-48) <0 0 1> <1 0 0> 0.166 206.7
MgO (mp-1265) <1 0 0> <1 0 0> 0.175 165.4
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.178 292.4
SiC (mp-8062) <1 0 0> <1 0 0> 0.179 330.8
MgO (mp-1265) <1 1 0> <1 1 0> 0.180 233.9
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.195 330.8
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.196 175.4
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.197 330.8
TiO2 (mp-2657) <1 1 0> <1 1 0> 0.209 58.5
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.230 330.8
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.232 71.6
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.234 233.9
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.235 175.4
DyScO3 (mp-31120) <0 1 0> <1 1 0> 0.255 175.4
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.264 58.5
SiC (mp-11714) <1 0 1> <1 0 0> 0.272 289.4
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.273 82.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
185 153 153 0 0 0
153 185 153 0 0 0
153 153 185 0 0 0
0 0 0 36 0 0
0 0 0 0 36 0
0 0 0 0 0 36
Compliance Tensor Sij (10-12Pa-1)
21.3 -9.6 -9.6 0 0 0
-9.6 21.3 -9.6 0 0 0
-9.6 -9.6 21.3 0 0 0
0 0 0 27.5 0 0
0 0 0 0 27.5 0
0 0 0 0 0 27.5
Shear Modulus GV
28 GPa
Bulk Modulus KV
163 GPa
Shear Modulus GR
24 GPa
Bulk Modulus KR
163 GPa
Shear Modulus GVRH
26 GPa
Bulk Modulus KVRH
163 GPa
Elastic Anisotropy
0.83
Poisson's Ratio
0.42

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Al Pd Hf_pv
Final Energy/Atom
-6.8434 eV
Corrected Energy
-27.3738 eV
-27.3738 eV = -27.3738 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 57906

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)