material

TiAlAu2

ID:

mp-16482

DOI:

10.17188/1191894


Tags: Aluminium gold titanium (1/2/1)

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
Unknown
Formation Energy / Atom
-0.436 eV

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

Energy Above Hull / Atom
0.007 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
11.51 g/cm3

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

Decomposes To
AlAu + TiAu2 + TiAlAu
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]
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.000 209.1
Ni (mp-23) <1 0 0> <1 0 0> 0.000 209.1
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.004 289.7
ZnO (mp-2133) <0 0 1> <1 1 1> 0.005 289.7
LiF (mp-1138) <1 0 0> <1 0 0> 0.008 83.6
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.014 209.1
CdS (mp-672) <0 0 1> <1 1 1> 0.021 289.7
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.025 177.4
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.029 334.6
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.030 334.6
ZnO (mp-2133) <1 0 0> <1 0 0> 0.035 209.1
C (mp-66) <1 0 0> <1 0 0> 0.037 167.3
Ge (mp-32) <1 0 0> <1 0 0> 0.040 167.3
C (mp-66) <1 1 1> <1 1 1> 0.041 289.7
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.052 292.7
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.053 177.4
WS2 (mp-224) <0 0 1> <1 1 0> 0.054 177.4
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.054 177.4
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.055 289.7
Te2W (mp-22693) <1 0 0> <1 0 0> 0.062 292.7
CdS (mp-672) <1 1 1> <1 0 0> 0.069 209.1
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.072 144.9
GaSe (mp-1943) <0 0 1> <1 0 0> 0.079 125.5
C (mp-48) <0 0 1> <1 1 0> 0.079 236.6
C (mp-48) <1 0 0> <1 0 0> 0.083 250.9
MoSe2 (mp-1634) <1 0 1> <1 0 0> 0.098 209.1
Mg (mp-153) <0 0 1> <1 1 0> 0.098 177.4
MgO (mp-1265) <1 1 1> <1 1 1> 0.101 217.3
GaAs (mp-2534) <1 0 0> <1 0 0> 0.103 167.3
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.112 167.3
SiC (mp-11714) <0 0 1> <1 1 0> 0.132 295.7
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.133 118.3
SiC (mp-7631) <0 0 1> <1 1 0> 0.140 295.7
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.148 236.6
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.155 167.3
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.156 209.1
GaN (mp-804) <0 0 1> <1 1 0> 0.157 177.4
Te2W (mp-22693) <0 0 1> <1 1 0> 0.165 177.4
CsI (mp-614603) <1 1 0> <1 1 0> 0.194 177.4
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.198 250.9
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.202 177.4
Cu (mp-30) <1 0 0> <1 0 0> 0.202 167.3
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.216 167.3
Cu (mp-30) <1 1 1> <1 1 1> 0.228 289.7
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.232 177.4
TiO2 (mp-2657) <1 1 0> <1 1 0> 0.290 59.1
BN (mp-984) <1 0 1> <1 1 1> 0.296 217.3
AlN (mp-661) <1 0 1> <1 1 0> 0.315 177.4
BN (mp-984) <1 0 0> <1 0 0> 0.316 292.7
MgF2 (mp-1249) <1 1 1> <1 1 0> 0.333 59.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
148 137 137 0 -0 -0
137 148 137 -0 0 0
137 137 148 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)
60.2 -28.9 -28.9 0 0 0
-28.9 60.2 -28.9 0 0 0
-28.9 -28.9 60.2 0 0 0
0 0 0 16.5 0 0
0 0 0 0 16.5 0
0 0 0 0 0 16.5
Shear Modulus GV
39 GPa
Bulk Modulus KV
141 GPa
Shear Modulus GR
12 GPa
Bulk Modulus KR
141 GPa
Shear Modulus GVRH
25 GPa
Bulk Modulus KVRH
141 GPa
Elastic Anisotropy
10.67
Poisson's Ratio
0.41

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Al Ti_pv Au
Final Energy/Atom
-4.9843 eV
Corrected Energy
-19.9374 eV
-19.9374 eV = -19.9374 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 57507

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)