material

Ti3Au

ID:

mp-1786

DOI:

10.17188/1192735


Tags: Gold titanium (1/3)

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
-0.350 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
8.46 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
Pm3n [223]
Hall
-P 4n 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]
Ni (mp-23) <1 0 0> <1 0 0> 0.000 209.2
Cu (mp-30) <1 1 0> <1 1 0> 0.000 37.0
Cu (mp-30) <1 0 0> <1 0 0> 0.000 26.1
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.001 52.3
MgO (mp-1265) <1 0 0> <1 0 0> 0.001 235.3
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.002 209.2
AlN (mp-661) <0 0 1> <1 1 1> 0.002 135.9
Al (mp-134) <1 0 0> <1 0 0> 0.003 130.7
Au (mp-81) <1 1 0> <1 1 0> 0.003 74.0
TiO2 (mp-390) <0 0 1> <1 0 0> 0.006 130.7
LaF3 (mp-905) <0 0 1> <1 1 1> 0.015 45.3
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.021 184.9
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.025 181.1
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.025 181.1
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.029 130.7
GaTe (mp-542812) <1 0 1> <1 1 0> 0.034 295.8
GaN (mp-804) <1 0 1> <1 0 0> 0.034 287.6
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.037 110.9
Ag (mp-124) <1 1 0> <1 1 0> 0.040 74.0
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.049 183.0
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.051 45.3
Te2W (mp-22693) <1 1 0> <1 1 0> 0.056 110.9
Te2W (mp-22693) <1 1 1> <1 1 1> 0.057 226.4
BN (mp-984) <1 0 1> <1 0 0> 0.065 261.5
NaCl (mp-22862) <1 0 0> <1 0 0> 0.067 130.7
CdS (mp-672) <1 0 0> <1 1 0> 0.068 258.8
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.070 110.9
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.070 130.7
Ga2O3 (mp-886) <1 0 -1> <1 1 1> 0.106 271.7
PbSe (mp-2201) <1 1 0> <1 1 0> 0.108 110.9
CdS (mp-672) <1 1 0> <1 1 0> 0.111 147.9
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.111 130.7
GaAs (mp-2534) <1 0 0> <1 0 0> 0.120 130.7
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.128 130.7
Cu (mp-30) <1 1 1> <1 0 0> 0.132 183.0
SiC (mp-11714) <1 0 0> <1 0 0> 0.151 156.9
GaSb (mp-1156) <1 1 0> <1 1 0> 0.161 110.9
SiC (mp-7631) <1 0 0> <1 0 0> 0.164 235.3
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.165 181.1
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.167 147.9
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.174 104.6
CdS (mp-672) <0 0 1> <1 1 1> 0.192 45.3
CdSe (mp-2691) <1 1 0> <1 1 0> 0.210 110.9
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.224 332.8
Ge (mp-32) <1 0 0> <1 0 0> 0.229 130.7
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.233 235.3
Si (mp-149) <1 1 0> <1 1 0> 0.237 332.8
Si (mp-149) <1 0 0> <1 0 0> 0.247 235.3
ZnO (mp-2133) <0 0 1> <1 1 1> 0.249 181.1
InP (mp-20351) <1 1 1> <1 1 1> 0.264 181.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
256 81 81 0 0 0
81 256 81 0 0 0
81 81 256 0 0 0
0 0 0 61 0 0
0 0 0 0 61 0
0 0 0 0 0 61
Compliance Tensor Sij (10-12Pa-1)
4.6 -1.1 -1.1 0 0 0
-1.1 4.6 -1.1 0 0 0
-1.1 -1.1 4.6 0 0 0
0 0 0 16.3 0 0
0 0 0 0 16.3 0
0 0 0 0 0 16.3
Shear Modulus GV
72 GPa
Bulk Modulus KV
139 GPa
Shear Modulus GR
70 GPa
Bulk Modulus KR
139 GPa
Shear Modulus GVRH
71 GPa
Bulk Modulus KVRH
139 GPa
Elastic Anisotropy
0.16
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Au
Final Energy/Atom
-7.0925 eV
Corrected Energy
-56.7397 eV
-56.7397 eV = -56.7397 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 612417
  • 612418
  • 612419
  • 612420
  • 58605
  • 612405

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)