material

Ga2Au

ID:

mp-2776

DOI:

10.17188/1201942


Tags: Gold gallium (1/2) Gallium gold (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
-0.234 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
9.25 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 ↑ ↓

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]
PbSe (mp-2201) <1 0 0> <1 0 0> 0.000 38.8
PbSe (mp-2201) <1 1 1> <1 1 1> 0.000 67.2
PbSe (mp-2201) <1 1 0> <1 1 0> 0.000 54.8
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.000 155.1
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.000 67.2
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.000 67.2
GaSe (mp-1943) <0 0 1> <1 1 1> 0.003 201.5
GaSb (mp-1156) <1 0 0> <1 0 0> 0.003 38.8
AlN (mp-661) <0 0 1> <1 0 0> 0.003 271.4
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.003 116.3
GaSb (mp-1156) <1 1 1> <1 1 1> 0.003 67.2
GaSb (mp-1156) <1 1 0> <1 1 0> 0.003 54.8
LiF (mp-1138) <1 1 1> <1 1 1> 0.006 201.5
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.006 219.4
BN (mp-984) <0 0 1> <1 1 1> 0.007 201.5
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.008 164.5
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.008 310.2
Ag (mp-124) <1 0 0> <1 0 0> 0.009 155.1
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.010 193.9
CsI (mp-614603) <1 0 0> <1 0 0> 0.010 310.2
Ag (mp-124) <1 1 1> <1 1 1> 0.010 268.7
Ag (mp-124) <1 1 0> <1 1 0> 0.010 219.4
CdSe (mp-2691) <1 0 0> <1 0 0> 0.010 38.8
CdSe (mp-2691) <1 1 1> <1 1 1> 0.011 67.2
CdSe (mp-2691) <1 1 0> <1 1 0> 0.011 54.8
Cu (mp-30) <1 0 0> <1 1 0> 0.016 274.2
MgO (mp-1265) <1 0 0> <1 0 0> 0.025 310.2
WS2 (mp-224) <0 0 1> <1 0 0> 0.026 310.2
CdTe (mp-406) <1 0 0> <1 0 0> 0.026 349.0
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.026 310.2
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.030 232.7
InSb (mp-20012) <1 0 0> <1 0 0> 0.036 349.0
Au (mp-81) <1 0 0> <1 0 0> 0.045 155.1
Au (mp-81) <1 1 1> <1 1 1> 0.047 268.7
Au (mp-81) <1 1 0> <1 1 0> 0.047 219.4
Te2W (mp-22693) <0 1 0> <1 1 1> 0.049 268.7
Te2W (mp-22693) <1 0 0> <1 0 0> 0.051 193.9
BN (mp-984) <1 1 0> <1 1 1> 0.054 67.2
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.056 164.5
SiC (mp-8062) <1 0 0> <1 0 0> 0.056 38.8
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.056 193.9
SiC (mp-7631) <1 1 0> <1 1 0> 0.057 164.5
Mg (mp-153) <0 0 1> <1 0 0> 0.058 310.2
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.059 271.4
SiC (mp-8062) <1 1 0> <1 1 0> 0.060 54.8
WS2 (mp-224) <1 0 0> <1 0 0> 0.060 271.4
SiC (mp-11714) <0 0 1> <1 1 0> 0.061 164.5
GaN (mp-804) <0 0 1> <1 0 0> 0.065 310.2
CdS (mp-672) <0 0 1> <1 1 1> 0.065 201.5
TePb (mp-19717) <1 0 0> <1 0 0> 0.066 349.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
79 71 71 0 0 0
71 79 71 0 0 0
71 71 79 0 0 0
0 0 0 24 0 0
0 0 0 0 24 0
0 0 0 0 0 24
Compliance Tensor Sij (10-12Pa-1)
77.3 -36.4 -36.4 0 0 0
-36.4 77.3 -36.4 0 0 0
-36.4 -36.4 77.3 0 0 0
0 0 0 41.6 0 0
0 0 0 0 41.6 0
0 0 0 0 0 41.6
Shear Modulus GV
16 GPa
Bulk Modulus KV
73 GPa
Shear Modulus GR
9 GPa
Bulk Modulus KR
73 GPa
Shear Modulus GVRH
12 GPa
Bulk Modulus KVRH
73 GPa
Elastic Anisotropy
4.38
Poisson's Ratio
0.42

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li2Te (mp-2530) 0.0000 0.000 2
Mg2Ge (mp-408) 0.0000 0.000 2
Al2Au (mp-2647) 0.0000 0.000 2
K2S (mp-1022) 0.0000 0.000 2
K2Se (mp-8426) 0.0000 0.000 2
TiSbRu (mp-31458) 0.0000 0.096 3
TaSbRu (mp-31454) 0.0000 0.000 3
MgSbPt (mp-10184) 0.0000 0.000 3
ErSbPt (mp-16329) 0.0000 0.000 3
ErBiPt (mp-30454) 0.0000 0.000 3
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
60
U Values
--
Pseudopotentials
VASP PAW: Ga_d Au
Final Energy/Atom
-3.3461 eV
Corrected Energy
-10.0382 eV
-10.0382 eV = -10.0382 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 611864
  • 58458
  • 611874
  • 150958

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)