material

Hf2Pd

ID:

mp-11454

DOI:

10.17188/1187846


Tags: Hafnium palladium (2/1)

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
-0.531 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
13.11 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
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.

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]
Au (mp-81) <1 0 0> <0 0 1> 0.000 87.0
InP (mp-20351) <1 0 0> <0 0 1> 0.017 141.3
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.022 21.7
Ag (mp-124) <1 0 0> <0 0 1> 0.023 87.0
AlN (mp-661) <1 0 1> <0 0 1> 0.029 250.1
Ni (mp-23) <1 0 0> <0 0 1> 0.036 97.9
ZnO (mp-2133) <1 0 1> <0 0 1> 0.036 119.6
Ni (mp-23) <1 1 1> <1 0 1> 0.038 148.9
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.039 54.4
SiC (mp-11714) <0 0 1> <0 0 1> 0.040 174.0
SiC (mp-7631) <0 0 1> <0 0 1> 0.042 174.0
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.051 43.5
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.052 151.0
WSe2 (mp-1821) <1 1 0> <1 0 1> 0.060 260.5
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.063 320.3
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.063 106.8
TePb (mp-19717) <1 0 0> <0 0 1> 0.070 43.5
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.070 195.7
ZnO (mp-2133) <0 0 1> <1 0 1> 0.071 37.2
MgO (mp-1265) <1 1 0> <0 0 1> 0.075 282.7
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.076 87.0
Mg (mp-153) <1 0 1> <1 0 0> 0.077 320.3
KTaO3 (mp-3614) <1 1 1> <1 0 1> 0.088 111.6
Cu (mp-30) <1 1 0> <0 0 1> 0.096 239.2
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.101 76.1
GaTe (mp-542812) <1 0 0> <1 0 0> 0.102 177.9
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.102 76.1
CdTe (mp-406) <1 0 0> <0 0 1> 0.104 43.5
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.105 142.4
AlN (mp-661) <1 0 0> <0 0 1> 0.109 141.3
TeO2 (mp-2125) <0 1 0> <0 0 1> 0.117 206.6
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.123 177.9
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.125 130.5
InSb (mp-20012) <1 0 0> <0 0 1> 0.131 43.5
Al (mp-134) <1 1 0> <0 0 1> 0.132 163.1
BN (mp-984) <1 0 0> <1 0 0> 0.137 249.1
SiO2 (mp-6930) <1 1 1> <0 0 1> 0.138 260.9
MgF2 (mp-1249) <1 1 1> <1 0 1> 0.138 148.9
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.139 106.8
CaCO3 (mp-3953) <1 0 0> <1 0 1> 0.144 260.5
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.144 271.8
Al (mp-134) <1 1 1> <1 0 1> 0.160 111.6
NaCl (mp-22862) <1 0 0> <1 0 1> 0.165 260.5
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.168 21.7
SrTiO3 (mp-4651) <0 0 1> <1 0 1> 0.177 186.1
CdWO4 (mp-19387) <1 1 1> <0 0 1> 0.185 260.9
LiF (mp-1138) <1 1 0> <0 0 1> 0.185 163.1
NdGaO3 (mp-3196) <1 0 0> <1 0 1> 0.203 260.5
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.217 54.4
KP(HO2)2 (mp-23959) <0 0 1> <1 1 0> 0.226 151.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
224 87 117 -0 0 0
87 224 117 -0 0 0
117 117 153 0 0 0
-0 -0 0 73 0 0
0 0 0 0 73 -0
0 0 0 0 -0 61
Compliance Tensor Sij (10-12Pa-1)
7.4 0.2 -5.8 0 0 0
0.2 7.4 -5.8 0 0 0
-5.8 -5.8 15.4 0 0 0
0 0 0 13.7 0 0
0 0 0 0 13.7 0
0 0 0 0 0 16.3
Shear Modulus GV
60 GPa
Bulk Modulus KV
138 GPa
Shear Modulus GR
50 GPa
Bulk Modulus KR
136 GPa
Shear Modulus GVRH
55 GPa
Bulk Modulus KVRH
137 GPa
Elastic Anisotropy
1.00
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
159
U Values
--
Pseudopotentials
VASP PAW: Pd Hf_pv
Final Energy/Atom
-8.8915 eV
Corrected Energy
-26.6744 eV
-26.6744 eV = -26.6744 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 104255

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)