material

Hf2Au

ID:

mp-30383

DOI:

10.17188/1204797


Tags: Gold hafnium (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
-0.442 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
14.87 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]
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.008 164.8
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.010 305.5
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.016 164.8
Cu (mp-30) <1 0 0> <0 0 1> 0.042 52.7
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.044 105.3
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.046 284.4
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.051 136.9
InAs (mp-20305) <1 0 0> <0 0 1> 0.055 189.6
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.059 305.5
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.059 52.7
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.067 210.7
TiO2 (mp-390) <1 1 1> <0 0 1> 0.068 326.5
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.070 266.9
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.072 189.6
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.073 274.7
LiTaO3 (mp-3666) <1 0 1> <0 0 1> 0.079 305.5
BN (mp-984) <1 1 1> <0 0 1> 0.084 136.9
LiGaO2 (mp-5854) <0 1 0> <1 1 1> 0.098 164.8
GaN (mp-804) <1 0 1> <1 0 0> 0.100 38.1
LiF (mp-1138) <1 0 0> <0 0 1> 0.106 84.3
CsI (mp-614603) <1 0 0> <0 0 1> 0.114 305.5
TeO2 (mp-2125) <1 1 0> <1 0 1> 0.118 197.8
AlN (mp-661) <1 1 1> <0 0 1> 0.118 284.4
SiC (mp-8062) <1 0 0> <0 0 1> 0.127 94.8
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.130 105.3
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.132 189.6
GaN (mp-804) <1 0 0> <0 0 1> 0.133 84.3
SiC (mp-11714) <1 1 0> <0 0 1> 0.134 326.5
CdS (mp-672) <1 0 1> <1 0 1> 0.170 197.8
Ni (mp-23) <1 1 0> <1 0 0> 0.179 190.6
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.181 305.5
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.182 114.4
BN (mp-984) <1 1 0> <0 0 1> 0.183 200.1
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.198 221.2
MgAl2O4 (mp-3536) <1 1 0> <1 0 0> 0.203 190.6
C (mp-48) <1 0 1> <0 0 1> 0.210 158.0
Te2W (mp-22693) <0 1 1> <0 0 1> 0.224 294.9
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.239 263.3
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.242 114.4
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.242 263.3
C (mp-66) <1 1 0> <0 0 1> 0.245 231.7
Al (mp-134) <1 1 0> <1 0 0> 0.247 114.4
SrTiO3 (mp-4651) <1 0 0> <1 1 1> 0.259 219.7
LiAlO2 (mp-3427) <1 0 1> <0 0 1> 0.264 305.5
LaF3 (mp-905) <0 0 1> <1 0 1> 0.268 316.4
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.275 126.4
LiNbO3 (mp-3731) <1 0 1> <0 0 1> 0.281 305.5
C (mp-48) <1 1 0> <1 0 1> 0.295 197.8
CdSe (mp-2691) <1 0 0> <0 0 1> 0.302 189.6
ZnO (mp-2133) <0 0 1> <0 0 1> 0.303 73.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
209 83 111 -0 0 0
83 209 111 -0 0 0
111 111 178 0 0 0
-0 -0 0 79 0 0
0 0 0 0 79 -0
0 0 0 0 -0 54
Compliance Tensor Sij (10-12Pa-1)
7.2 -0.7 -4 0 0 0
-0.7 7.2 -4 0 0 0
-4 -4 10.7 0 0 0
0 0 0 12.6 0 0
0 0 0 0 12.6 0
0 0 0 0 0 18.7
Shear Modulus GV
62 GPa
Bulk Modulus KV
134 GPa
Shear Modulus GR
56 GPa
Bulk Modulus KR
134 GPa
Shear Modulus GVRH
59 GPa
Bulk Modulus KVRH
134 GPa
Elastic Anisotropy
0.51
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
159
U Values
--
Pseudopotentials
VASP PAW: Hf_pv Au
Final Energy/Atom
-8.1692 eV
Corrected Energy
-24.5075 eV
-24.5075 eV = -24.5075 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 611958
  • 58471

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)