material

TiAlAu

ID:

mp-16481

DOI:

10.17188/1191893


Tags: Aluminium gold titanium (1/1/1)

Material Details

Final Magnetic Moment
0.001 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
-0.494 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
9.08 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
TePb (mp-19717) <1 1 1> <0 0 1> 0.000 224.0
Au (mp-81) <1 1 1> <0 0 1> 0.000 120.6
MoSe2 (mp-1634) <1 1 0> <1 1 0> 0.001 89.1
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.002 51.7
NaCl (mp-22862) <1 1 1> <0 0 1> 0.003 224.0
Si (mp-149) <1 1 1> <0 0 1> 0.004 51.7
DyScO3 (mp-31120) <1 0 1> <1 1 0> 0.008 222.8
TeO2 (mp-2125) <1 0 0> <1 0 0> 0.008 283.0
LiF (mp-1138) <1 0 0> <1 1 0> 0.012 133.7
TbScO3 (mp-31119) <1 0 1> <1 1 0> 0.015 222.8
AlN (mp-661) <1 0 1> <1 0 0> 0.015 231.6
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.019 128.6
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.020 327.4
TiO2 (mp-2657) <1 0 0> <1 0 1> 0.020 123.9
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.022 17.2
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.023 68.9
Si (mp-149) <1 0 0> <0 0 1> 0.024 327.4
Fe2O3 (mp-24972) <1 1 0> <1 0 1> 0.027 123.9
C (mp-48) <0 0 1> <0 0 1> 0.028 68.9
Ag (mp-124) <1 1 1> <0 0 1> 0.029 120.6
Ga2O3 (mp-886) <1 0 -1> <1 1 1> 0.030 191.1
MoSe2 (mp-1634) <1 1 1> <1 0 0> 0.030 180.1
Ge (mp-32) <1 0 0> <1 1 0> 0.042 133.7
YAlO3 (mp-3792) <0 0 1> <1 0 1> 0.048 309.7
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.056 68.9
Bi2Te3 (mp-34202) <1 0 0> <0 0 1> 0.066 137.8
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.067 205.8
ZrO2 (mp-2858) <1 0 1> <1 0 1> 0.079 340.6
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.081 77.2
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.084 216.8
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.086 185.8
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.093 311.9
Cu (mp-30) <1 0 0> <1 0 1> 0.099 247.7
GaAs (mp-2534) <1 0 0> <1 1 0> 0.101 133.7
LiAlO2 (mp-3427) <1 0 1> <1 0 1> 0.104 340.6
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.108 128.6
C (mp-48) <1 0 0> <1 1 1> 0.108 95.6
Al2O3 (mp-1143) <1 1 0> <1 0 1> 0.117 216.8
NaCl (mp-22862) <1 1 0> <1 0 0> 0.121 231.6
MgO (mp-1265) <1 1 0> <1 0 1> 0.121 278.7
GdScO3 (mp-5690) <1 0 1> <1 1 0> 0.124 222.8
C (mp-66) <1 1 0> <1 0 0> 0.129 180.1
ZnSe (mp-1190) <1 1 0> <1 0 0> 0.136 231.6
Te2W (mp-22693) <0 1 0> <1 0 1> 0.136 216.8
C (mp-48) <1 1 0> <1 1 0> 0.139 133.7
GaSe (mp-1943) <1 0 1> <1 0 0> 0.146 205.8
Fe2O3 (mp-24972) <1 1 1> <1 0 1> 0.149 123.9
GdScO3 (mp-5690) <0 1 0> <1 0 1> 0.150 309.7
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.157 327.4
Te2W (mp-22693) <0 0 1> <1 0 0> 0.168 180.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
240 102 85 0 0 0
102 240 85 0 0 0
85 85 159 0 0 0
0 0 0 51 0 0
0 0 0 0 51 0
0 0 0 0 0 69
Compliance Tensor Sij (10-12Pa-1)
5.6 -1.6 -2.1 0 0 0
-1.6 5.6 -2.1 0 0 0
-2.1 -2.1 8.6 0 0 0
0 0 0 19.7 0 0
0 0 0 0 19.7 0
0 0 0 0 0 14.5
Shear Modulus GV
59 GPa
Bulk Modulus KV
131 GPa
Shear Modulus GR
57 GPa
Bulk Modulus KR
125 GPa
Shear Modulus GVRH
58 GPa
Bulk Modulus KVRH
128 GPa
Elastic Anisotropy
0.22
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Al Ti_pv Au
Final Energy/Atom
-5.4679 eV
Corrected Energy
-32.8071 eV
-32.8071 eV = -32.8071 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 57506

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)