material

In2Au

ID:

mp-22154

DOI:

10.17188/1197382


Tags: Gold indium (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
-0.246 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
9.45 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 ↑ ↓

  • 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]
SiC (mp-8062) <1 1 1> <1 1 1> 0.000 232.8
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.000 126.7
Si (mp-149) <1 1 0> <1 1 0> 0.001 126.7
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.003 253.4
BN (mp-984) <0 0 1> <1 1 1> 0.007 310.4
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.007 224.0
PbS (mp-21276) <1 0 0> <1 0 0> 0.014 179.2
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.020 190.1
Cu (mp-30) <1 0 0> <1 0 0> 0.025 224.0
Ni (mp-23) <1 1 0> <1 1 0> 0.025 190.1
LiF (mp-1138) <1 1 0> <1 1 0> 0.026 190.1
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.033 232.8
InP (mp-20351) <1 0 0> <1 0 0> 0.045 179.2
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.050 310.4
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.051 77.6
WS2 (mp-224) <1 1 1> <1 1 0> 0.055 316.8
Ni (mp-23) <1 0 0> <1 0 0> 0.056 224.0
MgO (mp-1265) <1 0 0> <1 0 0> 0.056 89.6
Mg (mp-153) <0 0 1> <1 1 0> 0.059 316.8
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.061 316.8
WS2 (mp-224) <0 0 1> <1 1 0> 0.061 316.8
Ge (mp-32) <1 1 1> <1 1 1> 0.061 232.8
Ge (mp-32) <1 1 0> <1 1 0> 0.063 190.1
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.064 126.7
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.077 253.4
GaTe (mp-542812) <1 0 0> <1 1 0> 0.084 316.8
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.085 190.1
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.086 190.1
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.094 316.8
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.106 224.0
GaP (mp-2490) <1 1 0> <1 1 0> 0.109 126.7
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.114 224.0
GaAs (mp-2534) <1 1 1> <1 1 1> 0.116 232.8
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.118 310.4
GaAs (mp-2534) <1 1 0> <1 1 0> 0.119 190.1
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.121 44.8
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.129 313.6
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.132 253.4
InSb (mp-20012) <1 0 0> <1 0 0> 0.145 44.8
InSb (mp-20012) <1 1 1> <1 1 1> 0.146 77.6
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.149 224.0
ZnO (mp-2133) <1 0 0> <1 0 0> 0.149 313.6
InSb (mp-20012) <1 1 0> <1 1 0> 0.150 63.4
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.153 155.2
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.153 253.4
Mg (mp-153) <1 0 0> <1 1 0> 0.154 253.4
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.159 232.8
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.162 190.1
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.165 313.6
CdTe (mp-406) <1 0 0> <1 0 0> 0.165 44.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
70 43 43 0 0 0
43 70 43 0 0 0
43 43 70 0 0 0
0 0 0 21 0 0
0 0 0 0 21 0
0 0 0 0 0 21
Compliance Tensor Sij (10-12Pa-1)
26.9 -10.3 -10.3 0 0 0
-10.3 26.9 -10.3 0 0 0
-10.3 -10.3 26.9 0 0 0
0 0 0 47.1 0 0
0 0 0 0 47.1 0
0 0 0 0 0 47.1
Shear Modulus GV
18 GPa
Bulk Modulus KV
52 GPa
Shear Modulus GR
17 GPa
Bulk Modulus KR
52 GPa
Shear Modulus GVRH
18 GPa
Bulk Modulus KVRH
52 GPa
Elastic Anisotropy
0.26
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: In_d Au
Final Energy/Atom
-3.1518 eV
Corrected Energy
-9.4555 eV
-9.4555 eV = -9.4555 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 612033
  • 612012
  • 612023
  • 58489
  • 58490
  • 612029

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)