material

TiAlCu2

ID:

mp-4771

DOI:

10.17188/1208393


Tags: Aluminium copper 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
-0.304 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
6.14 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
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]
MgO (mp-1265) <1 0 0> <1 0 0> 0.001 36.3
ZnO (mp-2133) <1 0 1> <1 0 0> 0.001 217.7
MgO (mp-1265) <1 1 0> <1 1 0> 0.001 51.3
TiO2 (mp-390) <0 0 1> <1 0 0> 0.002 72.6
KCl (mp-23193) <1 0 0> <1 0 0> 0.003 326.5
GaN (mp-804) <0 0 1> <1 1 1> 0.003 62.8
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.008 72.6
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.009 102.6
NaCl (mp-22862) <1 0 0> <1 0 0> 0.013 290.2
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.024 153.9
PbS (mp-21276) <1 0 0> <1 0 0> 0.027 36.3
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.027 145.1
ZnO (mp-2133) <0 0 1> <1 1 1> 0.029 251.3
PbS (mp-21276) <1 1 0> <1 1 0> 0.030 51.3
PbS (mp-21276) <1 1 1> <1 1 1> 0.031 62.8
C (mp-48) <0 0 1> <1 1 1> 0.033 62.8
SiC (mp-11714) <0 0 1> <1 0 0> 0.034 290.2
SiC (mp-7631) <0 0 1> <1 0 0> 0.034 290.2
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.036 145.1
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.041 205.2
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.042 251.3
Cu (mp-30) <1 1 0> <1 1 0> 0.051 205.2
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.067 307.8
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.067 217.7
Ni (mp-23) <1 0 0> <1 1 0> 0.084 256.5
Al (mp-134) <1 0 0> <1 0 0> 0.085 145.1
MgO (mp-1265) <1 1 1> <1 0 0> 0.093 253.9
Al (mp-134) <1 1 0> <1 1 0> 0.095 205.2
Al (mp-134) <1 1 1> <1 1 1> 0.098 251.3
ZnO (mp-2133) <1 0 0> <1 1 1> 0.119 314.2
Ag (mp-124) <1 0 0> <1 0 0> 0.119 290.2
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.129 153.9
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.151 362.8
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.187 326.5
Au (mp-81) <1 1 1> <1 0 0> 0.199 181.4
Ni (mp-23) <1 1 0> <1 1 0> 0.215 51.3
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.222 362.8
Ni (mp-23) <1 1 1> <1 1 1> 0.223 62.8
Ag (mp-124) <1 1 1> <1 0 0> 0.228 181.4
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.230 205.2
Mg (mp-153) <1 0 0> <1 0 0> 0.234 181.4
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.244 108.8
Bi2Se3 (mp-541837) <1 0 0> <1 0 0> 0.250 253.9
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.275 181.4
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.282 290.2
C (mp-66) <1 0 0> <1 0 0> 0.287 326.5
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.292 290.2
InP (mp-20351) <1 0 0> <1 0 0> 0.295 36.3
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.303 153.9
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.307 36.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
175 114 114 0 0 0
114 175 114 0 0 0
114 114 175 0 0 0
0 0 0 100 0 0
0 0 0 0 100 0
0 0 0 0 0 100
Compliance Tensor Sij (10-12Pa-1)
11.7 -4.6 -4.6 0 0 0
-4.6 11.7 -4.6 0 0 0
-4.6 -4.6 11.7 0 0 0
0 0 0 10 0 0
0 0 0 0 10 0
0 0 0 0 0 10
Shear Modulus GV
72 GPa
Bulk Modulus KV
134 GPa
Shear Modulus GR
52 GPa
Bulk Modulus KR
134 GPa
Shear Modulus GVRH
62 GPa
Bulk Modulus KVRH
134 GPa
Elastic Anisotropy
1.88
Poisson's Ratio
0.30

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 Cu_pv
Final Energy/Atom
-5.2645 eV
Corrected Energy
-21.0581 eV
-21.0581 eV = -21.0581 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 656061
  • 57719

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)