material

TiInAu2

ID:

mp-621348

DOI:

10.17188/1278045


Tags: Gold indium titanium (2/1/1)

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
-0.286 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.072 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
12.44 g/cm3

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

Decomposes To
TiAu + TiAu2 + In2Au
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]
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.000 189.0
Cu (mp-30) <1 0 0> <1 0 0> 0.002 222.7
C (mp-48) <0 0 1> <1 0 0> 0.002 222.7
LiF (mp-1138) <1 1 0> <1 1 0> 0.002 189.0
InP (mp-20351) <1 0 0> <1 0 0> 0.013 178.2
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.019 308.6
SiC (mp-8062) <1 1 1> <1 1 1> 0.019 231.4
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.019 77.1
Ni (mp-23) <1 0 0> <1 0 0> 0.020 222.7
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.027 222.7
Ge (mp-32) <1 1 0> <1 1 0> 0.027 189.0
Ge (mp-32) <1 1 1> <1 1 1> 0.028 231.4
ZnO (mp-2133) <1 0 0> <1 0 0> 0.035 311.8
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.035 126.0
Si (mp-149) <1 1 0> <1 1 0> 0.041 126.0
ZnO (mp-2133) <0 0 1> <1 1 0> 0.057 189.0
Mg (mp-153) <1 0 0> <1 1 0> 0.059 252.0
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.065 231.4
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.067 252.0
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.069 222.7
Mg (mp-153) <0 0 1> <1 1 0> 0.077 315.0
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.080 44.5
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.081 311.8
GaAs (mp-2534) <1 1 0> <1 1 0> 0.083 189.0
GaAs (mp-2534) <1 1 1> <1 1 1> 0.086 231.4
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.088 308.6
PbS (mp-21276) <1 0 0> <1 0 0> 0.091 178.2
WS2 (mp-224) <1 1 1> <1 1 0> 0.095 315.0
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.098 178.2
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.105 315.0
InSb (mp-20012) <1 0 0> <1 0 0> 0.105 44.5
WS2 (mp-224) <0 0 1> <1 1 0> 0.105 315.0
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.109 267.3
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.110 267.3
GaTe (mp-542812) <1 0 0> <1 1 0> 0.116 315.0
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.116 178.2
InSb (mp-20012) <1 1 0> <1 1 0> 0.117 63.0
InSb (mp-20012) <1 1 1> <1 1 1> 0.122 77.1
CdTe (mp-406) <1 0 0> <1 0 0> 0.127 44.5
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.132 189.0
Ni (mp-23) <1 1 0> <1 1 0> 0.135 189.0
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.137 231.4
CdTe (mp-406) <1 1 0> <1 1 0> 0.143 63.0
CdTe (mp-406) <1 1 1> <1 1 1> 0.148 77.1
TiO2 (mp-390) <1 1 0> <1 1 0> 0.148 315.0
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.158 77.1
GaN (mp-804) <1 0 0> <1 1 0> 0.177 252.0
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.181 311.8
ZnO (mp-2133) <1 0 1> <1 1 0> 0.183 315.0
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.183 311.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
121 123 123 0 0 0
123 121 123 -0 0 0
123 123 121 0 -0 0
0 -0 0 59 0 0
0 0 -0 0 59 0
0 0 0 0 0 59
Compliance Tensor Sij (10-12Pa-1)
-568.4 285.6 285.6 0 0 0
285.6 -568.4 285.6 0 0 0
285.6 285.6 -568.4 0 0 0
0 0 0 17.1 0 0
0 0 0 0 17.1 0
0 0 0 0 0 17.1
Shear Modulus GV
35 GPa
Bulk Modulus KV
122 GPa
Shear Modulus GR
-1 GPa
Bulk Modulus KR
122 GPa
Shear Modulus GVRH
17 GPa
Bulk Modulus KVRH
122 GPa
Elastic Anisotropy
-122.46
Poisson's Ratio
0.43

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
108
U Values
--
Pseudopotentials
VASP PAW: Ti_pv In_d Au
Final Energy/Atom
-4.5777 eV
Corrected Energy
-18.3109 eV
-18.3109 eV = -18.3109 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58510

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)