material

TiAl3

ID:

mp-998981

DOI:

10.17188/1317446


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
Non-magnetic
Formation Energy / Atom
-0.374 eV

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

Energy Above Hull / Atom
0.021 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
3.40 g/cm3

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

Decomposes To
TiAl3
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.001 79.0
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.003 158.1
InP (mp-20351) <1 0 0> <1 0 0> 0.004 142.3
InP (mp-20351) <1 1 0> <1 1 0> 0.004 201.2
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.012 268.7
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.021 63.2
AlN (mp-661) <0 0 1> <1 1 1> 0.024 109.5
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.027 245.9
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.032 63.2
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.032 191.7
SiC (mp-8062) <1 1 0> <1 1 0> 0.034 245.9
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.039 67.1
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.051 189.7
CdS (mp-672) <1 1 0> <1 1 0> 0.055 201.2
LiAlO2 (mp-3427) <1 1 0> <1 1 1> 0.058 328.6
C (mp-66) <1 0 0> <1 0 0> 0.067 63.2
CdS (mp-672) <1 0 0> <1 1 0> 0.073 201.2
C (mp-48) <0 0 1> <1 1 1> 0.075 109.5
Cu (mp-30) <1 1 0> <1 1 0> 0.079 201.2
C (mp-66) <1 1 0> <1 1 0> 0.093 201.2
BN (mp-984) <1 0 1> <1 1 0> 0.100 178.9
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.107 15.8
PbS (mp-21276) <1 0 0> <1 0 0> 0.108 142.3
PbS (mp-21276) <1 1 0> <1 1 0> 0.111 201.2
Te2W (mp-22693) <0 1 0> <1 1 0> 0.122 268.3
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.142 63.2
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.151 268.3
SiC (mp-7631) <0 0 1> <1 1 1> 0.152 109.5
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.152 63.2
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.157 44.7
SiC (mp-11714) <0 0 1> <1 1 1> 0.163 109.5
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.179 205.5
LiNbO3 (mp-3731) <0 0 1> <1 1 0> 0.179 357.7
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.180 164.3
ZnO (mp-2133) <1 1 0> <1 1 0> 0.182 89.4
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.182 54.8
ZnO (mp-2133) <1 0 0> <1 1 0> 0.188 156.5
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.202 237.1
BN (mp-984) <1 1 0> <1 0 0> 0.206 332.0
Cu (mp-30) <1 1 1> <1 1 1> 0.212 356.0
GaN (mp-804) <0 0 1> <1 1 1> 0.217 27.4
MgO (mp-1265) <1 0 0> <1 0 0> 0.218 142.3
PbSe (mp-2201) <1 0 0> <1 0 0> 0.222 79.0
MgO (mp-1265) <1 1 0> <1 1 0> 0.223 201.2
TiO2 (mp-390) <1 0 0> <1 1 1> 0.223 109.5
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.234 134.1
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.237 31.6
LiGaO2 (mp-5854) <0 1 0> <1 1 0> 0.240 290.6
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.240 134.1
CdS (mp-672) <1 1 1> <1 0 0> 0.259 205.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
189 64 64 0 0 0
64 189 64 0 0 0
64 64 189 0 0 0
0 0 0 73 0 0
0 0 0 0 73 0
0 0 0 0 0 73
Compliance Tensor Sij (10-12Pa-1)
6.4 -1.6 -1.6 0 0 0
-1.6 6.4 -1.6 0 0 0
-1.6 -1.6 6.4 0 0 0
0 0 0 13.6 0 0
0 0 0 0 13.6 0
0 0 0 0 0 13.6
Shear Modulus GV
69 GPa
Bulk Modulus KV
106 GPa
Shear Modulus GR
69 GPa
Bulk Modulus KR
106 GPa
Shear Modulus GVRH
69 GPa
Bulk Modulus KVRH
106 GPa
Elastic Anisotropy
0.03
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Al
Final Energy/Atom
-5.1600 eV
Corrected Energy
-20.6399 eV
-20.6399 eV = -20.6399 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)