material

TiAu

ID:

mp-11259

DOI:

10.17188/1187682


Tags: Gold titanium (1/1) - HT

Material Details

Final Magnetic Moment
1.019 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
-0.308 eV

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

Energy Above Hull / Atom
0.118 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
11.53 g/cm3

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

Decomposes To
TiAu
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
Pm3m [221]
Hall
-P 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]
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.001 268.8
Si (mp-149) <1 0 0> <1 0 0> 0.002 268.8
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.002 167.3
TePb (mp-19717) <1 0 0> <1 0 0> 0.005 43.0
TePb (mp-19717) <1 1 0> <1 1 0> 0.006 60.8
TePb (mp-19717) <1 1 1> <1 1 1> 0.006 74.5
Al (mp-134) <1 1 1> <1 0 0> 0.011 225.8
SiC (mp-7631) <1 0 1> <1 1 0> 0.013 334.5
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.016 225.8
NaCl (mp-22862) <1 1 0> <1 1 0> 0.016 45.6
NaCl (mp-22862) <1 1 1> <1 1 1> 0.017 55.9
Cu (mp-30) <1 1 0> <1 1 0> 0.019 167.3
ZnO (mp-2133) <1 0 1> <1 0 0> 0.020 118.3
ZnO (mp-2133) <0 0 1> <1 0 0> 0.023 75.3
Ag (mp-124) <1 0 0> <1 0 0> 0.031 86.0
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.031 225.8
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.031 21.5
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.040 167.3
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.048 45.6
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.052 150.5
CdS (mp-672) <1 1 1> <1 1 1> 0.055 260.7
TeO2 (mp-2125) <1 1 0> <1 1 1> 0.058 298.0
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.060 258.5
SiC (mp-8062) <1 0 0> <1 0 0> 0.062 96.8
AlN (mp-661) <1 0 1> <1 0 0> 0.084 247.3
SiC (mp-7631) <1 1 1> <1 1 0> 0.087 243.3
BN (mp-984) <1 0 0> <1 1 0> 0.094 212.9
ZrO2 (mp-2858) <1 1 1> <1 0 0> 0.096 204.3
Au (mp-81) <1 0 0> <1 0 0> 0.103 86.0
LaAlO3 (mp-2920) <1 0 0> <1 1 0> 0.108 212.9
C (mp-48) <0 0 1> <1 1 0> 0.112 106.4
Al (mp-134) <1 1 0> <1 1 0> 0.113 45.6
LaF3 (mp-905) <1 0 0> <1 0 0> 0.113 53.8
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.114 225.8
CdWO4 (mp-19387) <1 1 1> <1 0 0> 0.121 258.0
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.135 288.9
GaN (mp-804) <0 0 1> <1 0 0> 0.136 53.8
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.142 76.0
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.145 107.5
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.149 258.0
AlN (mp-661) <1 0 0> <1 0 0> 0.150 139.8
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.151 45.6
Si (mp-149) <1 1 1> <1 0 0> 0.152 258.0
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.153 60.8
C (mp-48) <1 0 1> <1 0 0> 0.162 161.3
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.176 161.3
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.181 136.8
GaP (mp-2490) <1 0 0> <1 0 0> 0.182 268.8
WS2 (mp-224) <1 1 1> <1 0 0> 0.182 236.5
BN (mp-984) <1 0 1> <1 0 0> 0.183 161.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
159 126 126 0 0 0
126 159 126 0 0 0
126 126 159 0 0 0
0 0 0 67 0 0
0 0 0 0 67 0
0 0 0 0 0 67
Compliance Tensor Sij (10-12Pa-1)
20.9 -9.2 -9.2 0 0 0
-9.2 20.9 -9.2 0 0 0
-9.2 -9.2 20.9 0 0 0
0 0 0 14.9 0 0
0 0 0 0 14.9 0
0 0 0 0 0 14.9
Shear Modulus GV
47 GPa
Bulk Modulus KV
137 GPa
Shear Modulus GR
30 GPa
Bulk Modulus KR
137 GPa
Shear Modulus GVRH
39 GPa
Bulk Modulus KVRH
137 GPa
Elastic Anisotropy
2.74
Poisson's Ratio
0.37

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Au
Final Energy/Atom
-5.8945 eV
Corrected Energy
-11.7890 eV
-11.7890 eV = -11.7890 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58603

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)