material

HfSnPd

ID:

mp-11869

DOI:

10.17188/1188439


Tags: Hafnium palladium tin (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
-0.724 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
10.40 g/cm3

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

Decomposes To
Stable
Band Gap
0.384 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
F43m [216]
Hall
F 4 2 3
Point Group
43m
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]
NaCl (mp-22862) <1 0 0> <1 0 0> 0.000 162.0
PbS (mp-21276) <1 0 0> <1 0 0> 0.001 324.0
GaP (mp-2490) <1 1 0> <1 1 0> 0.003 171.8
GaP (mp-2490) <1 1 1> <1 1 1> 0.003 210.4
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.003 171.8
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.003 210.4
Ag (mp-124) <1 1 1> <1 1 1> 0.006 210.4
Au (mp-81) <1 1 1> <1 1 1> 0.007 210.4
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.009 280.6
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.009 81.0
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.023 70.1
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.023 324.0
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.025 229.1
SiC (mp-8062) <1 0 0> <1 0 0> 0.039 324.0
MgO (mp-1265) <1 0 0> <1 0 0> 0.041 162.0
MgO (mp-1265) <1 1 0> <1 1 0> 0.043 229.1
MgO (mp-1265) <1 1 1> <1 1 1> 0.043 280.6
Al (mp-134) <1 0 0> <1 0 0> 0.047 81.0
WS2 (mp-224) <0 0 1> <1 0 0> 0.052 283.5
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.052 283.5
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.067 171.8
Cu (mp-30) <1 0 0> <1 0 0> 0.079 324.0
Te2W (mp-22693) <1 0 1> <1 0 0> 0.081 202.5
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.088 324.0
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.090 210.4
KCl (mp-23193) <1 0 0> <1 0 0> 0.093 40.5
MgF2 (mp-1249) <1 1 1> <1 1 1> 0.094 210.4
KCl (mp-23193) <1 1 0> <1 1 0> 0.096 57.3
KCl (mp-23193) <1 1 1> <1 1 1> 0.097 70.1
GaN (mp-804) <0 0 1> <1 1 1> 0.099 280.6
Mg (mp-153) <0 0 1> <1 0 0> 0.106 283.5
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.107 70.1
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.116 81.0
Mg (mp-153) <1 0 0> <1 0 0> 0.116 202.5
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.121 280.6
Ni (mp-23) <1 0 0> <1 0 0> 0.140 162.0
Te2Mo (mp-602) <1 0 1> <1 1 1> 0.147 280.6
Ni (mp-23) <1 1 1> <1 1 1> 0.147 280.6
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 0.149 229.1
CdS (mp-672) <0 0 1> <1 1 0> 0.162 229.1
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.167 243.0
LaF3 (mp-905) <0 0 1> <1 1 0> 0.179 229.1
ZnO (mp-2133) <0 0 1> <1 0 0> 0.182 324.0
InP (mp-20351) <1 0 0> <1 0 0> 0.187 324.0
Si (mp-149) <1 1 0> <1 1 0> 0.223 171.8
Si (mp-149) <1 1 1> <1 1 1> 0.226 210.4
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.237 171.8
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.240 210.4
CsI (mp-614603) <1 1 0> <1 1 0> 0.273 171.8
Cu (mp-30) <1 1 0> <1 1 1> 0.280 280.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
183 92 92 0 0 0
92 183 92 0 0 0
92 92 183 0 0 0
0 0 0 67 0 0
0 0 0 0 67 0
0 0 0 0 0 67
Compliance Tensor Sij (10-12Pa-1)
8.2 -2.7 -2.7 0 0 0
-2.7 8.2 -2.7 0 0 0
-2.7 -2.7 8.2 0 0 0
0 0 0 14.9 0 0
0 0 0 0 14.9 0
0 0 0 0 0 14.9
Shear Modulus GV
59 GPa
Bulk Modulus KV
122 GPa
Shear Modulus GR
57 GPa
Bulk Modulus KR
122 GPa
Shear Modulus GVRH
58 GPa
Bulk Modulus KVRH
122 GPa
Elastic Anisotropy
0.18
Poisson's Ratio
0.30

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.06749 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.06749 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.06749
Piezoelectric Modulus ‖eijmax
0.03896 C/m2
Crystallographic Direction vmax
1.00000
1.00000
1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
19.63 -0.00 -0.00
-0.00 19.63 -0.00
-0.00 -0.00 19.63
Dielectric Tensor εij (total)
23.92 0.00 0.00
0.00 23.92 0.00
0.00 0.00 23.92
Polycrystalline dielectric constant εpoly
(electronic contribution)
19.63
Polycrystalline dielectric constant εpoly
(total)
23.92
Refractive Index n
4.43
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Pd Sn_d Hf_pv
Final Energy/Atom
-7.1024 eV
Corrected Energy
-21.3072 eV
-21.3072 eV = -21.3072 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 106773

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)