material

HfGaAu
ID:

mp-12952
DOI:

10.17188/1189284

Tags: High pressure experimental phase Hafnium gold gallium (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
Non-magnetic
Formation Energy / Atom
-0.509 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
13.30 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
P6m2 [187]
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 ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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]
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.000 66.3
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.001 66.3
InAs (mp-20305) <1 1 1> <0 0 1> 0.001 66.3
C (mp-66) <1 1 1> <0 0 1> 0.005 66.3
CdS (mp-672) <0 0 1> <0 0 1> 0.005 198.8
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.007 115.9
LiF (mp-1138) <1 1 1> <0 0 1> 0.013 115.9
CeO2 (mp-20194) <1 1 0> <1 0 1> 0.014 168.5
Si (mp-149) <1 1 0> <1 0 1> 0.017 168.5
GaN (mp-804) <0 0 1> <0 0 1> 0.021 115.9
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.025 198.8
TiO2 (mp-390) <0 0 1> <0 0 1> 0.034 115.9
BN (mp-984) <1 0 1> <0 0 1> 0.042 182.2
SiO2 (mp-6930) <1 1 1> <0 0 1> 0.057 265.0
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.059 205.4
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.067 293.5
CdS (mp-672) <1 0 0> <1 0 1> 0.068 202.2
CdSe (mp-2691) <1 1 1> <0 0 1> 0.085 66.3
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.086 198.8
CdWO4 (mp-19387) <0 0 1> <1 0 1> 0.091 303.3
BN (mp-984) <0 0 1> <0 0 1> 0.099 16.6
ZnO (mp-2133) <0 0 1> <0 0 1> 0.104 66.3
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.116 205.4
SiC (mp-7631) <1 0 1> <1 0 1> 0.124 235.9
GaSb (mp-1156) <1 1 1> <0 0 1> 0.126 66.3
CdS (mp-672) <1 1 1> <1 0 0> 0.128 264.1
CdTe (mp-406) <1 1 0> <0 0 1> 0.132 248.4
WS2 (mp-224) <0 0 1> <0 0 1> 0.133 115.9
TiO2 (mp-390) <1 0 0> <0 0 1> 0.133 149.1
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.134 115.9
InSb (mp-20012) <1 1 0> <0 0 1> 0.136 248.4
LaF3 (mp-905) <0 0 1> <0 0 1> 0.136 314.7
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.143 66.3
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.146 254.2
CdWO4 (mp-19387) <0 1 1> <1 0 1> 0.148 202.2
MoSe2 (mp-1634) <1 1 1> <1 0 1> 0.158 269.6
TiO2 (mp-390) <1 0 1> <1 1 1> 0.160 160.4
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.160 215.3
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.161 248.4
BN (mp-984) <1 1 1> <1 0 1> 0.167 33.7
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.167 66.3
NaCl (mp-22862) <1 0 0> <1 0 0> 0.168 352.2
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.169 66.3
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.169 265.0
GaSe (mp-1943) <1 0 0> <1 1 1> 0.171 267.3
KCl (mp-23193) <1 1 1> <0 0 1> 0.172 215.3
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.175 168.5
CdTe (mp-406) <1 0 0> <1 0 0> 0.175 88.0
GaN (mp-804) <1 0 1> <0 0 1> 0.178 248.4
InSb (mp-20012) <1 0 0> <1 0 0> 0.179 88.0
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
231 122 81 0 0 -0
122 231 81 0 0 -0
81 81 173 0 0 -0
0 0 0 71 -0 0
0 0 0 -0 71 0
-0 -0 -0 0 0 54
Compliance Tensor Sij (10-12Pa-1)
6.4 -2.8 -1.7 0 0 0
-2.8 6.4 -1.7 0 0 0
-1.7 -1.7 7.4 0 0 0
0 0 0 14.2 0 0
0 0 0 0 14.2 0
0 0 0 0 0 18.4
Shear Modulus GV
62 GPa
Bulk Modulus KV
134 GPa
Shear Modulus GR
61 GPa
Bulk Modulus KR
128 GPa
Shear Modulus GVRH
62 GPa
Bulk Modulus KVRH
131 GPa
Elastic Anisotropy
0.16
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CeAgSn (mp-31420) 0.1853 0.000 3
EuCdSn (mp-1018697) 0.1790 0.000 3
EuCdPb (mp-1018696) 0.2225 0.000 3
ZrGaAu (mp-12951) 0.1188 0.000 3
CeAgPb (mp-13407) 0.2271 0.000 3
BaLi2(MgGe)2 (mp-569396) 0.7291 0.000 4
LiTb(CuP)2 (mp-8220) 0.6764 0.000 4
LiYb(CuP)2 (mp-1024988) 0.7191 0.000 4
BaLi2(MgSi)2 (mp-570771) 0.7182 0.000 4
LiY(CuP)2 (mp-1018791) 0.6729 0.000 4
SrIn2 (mp-20074) 0.2524 0.000 2
EuTl2 (mp-30630) 0.2420 0.000 2
YbIn2 (mp-568058) 0.2485 0.000 2
ThHg2 (mp-2215) 0.1617 0.000 2
CaIn2 (mp-21068) 0.2712 0.000 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Ga_d Hf_pv Au
Final Energy/Atom
-5.9303 eV
Corrected Energy
-35.5817 eV
-35.5817 eV = -35.5817 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 156265
Submitted by
User remarks:
  • High pressure experimental phase
  • Hafnium gold gallium (1/1/1)

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)