material

Ti3Al

ID:

mp-999027

DOI:

10.17188/1317453


Material Details

Final Magnetic Moment
1.921 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-0.156 eV

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

Energy Above Hull / Atom
0.122 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
4.20 g/cm3

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

Decomposes To
Ti3Al
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%)

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> 0.000 208.9
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.001 289.4
Ni (mp-23) <1 0 0> <1 0 0> 0.001 208.9
LiF (mp-1138) <1 0 0> <1 0 0> 0.003 83.6
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.006 208.9
ZnO (mp-2133) <0 0 1> <1 1 1> 0.008 289.4
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.014 177.2
C (mp-66) <1 0 0> <1 0 0> 0.022 167.1
Ge (mp-32) <1 0 0> <1 0 0> 0.024 167.1
CdS (mp-672) <0 0 1> <1 1 1> 0.024 289.4
C (mp-66) <1 1 1> <1 1 1> 0.025 289.4
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.034 334.2
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.034 334.2
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.034 177.2
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.035 289.4
WS2 (mp-224) <0 0 1> <1 1 0> 0.055 177.2
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.055 177.2
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.067 144.7
GaAs (mp-2534) <1 0 0> <1 0 0> 0.069 167.1
ZnO (mp-2133) <1 0 0> <1 0 0> 0.069 208.9
CdS (mp-672) <1 1 1> <1 0 0> 0.072 208.9
Mg (mp-153) <0 0 1> <1 1 0> 0.084 177.2
C (mp-48) <0 0 1> <1 1 0> 0.088 236.3
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.090 292.4
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.097 118.2
MgO (mp-1265) <1 1 1> <1 1 1> 0.098 217.1
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.108 167.1
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.115 167.1
Te2W (mp-22693) <1 0 0> <1 0 0> 0.118 292.4
GaSe (mp-1943) <0 0 1> <1 0 0> 0.125 125.3
CsI (mp-614603) <1 1 0> <1 1 0> 0.138 177.2
SiC (mp-11714) <0 0 1> <1 1 0> 0.138 295.4
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.143 208.9
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.145 250.7
SiC (mp-7631) <0 0 1> <1 1 0> 0.145 295.4
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.151 236.3
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.160 167.1
C (mp-48) <1 0 0> <1 0 0> 0.163 250.7
GaN (mp-804) <0 0 1> <1 1 0> 0.166 177.2
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.168 177.2
Cu (mp-30) <1 0 0> <1 0 0> 0.182 167.1
MoSe2 (mp-1634) <1 0 1> <1 0 0> 0.195 208.9
Cu (mp-30) <1 1 1> <1 1 1> 0.209 289.4
Te2W (mp-22693) <0 0 1> <1 1 0> 0.209 177.2
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.238 177.2
KCl (mp-23193) <1 0 0> <1 0 0> 0.265 41.8
BN (mp-984) <1 0 1> <1 1 1> 0.267 217.1
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.272 289.4
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.291 72.4
KCl (mp-23193) <1 1 0> <1 1 0> 0.295 59.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
125 103 103 0 0 0
103 125 103 0 0 0
103 103 125 0 0 0
0 0 0 62 0 0
0 0 0 0 62 0
0 0 0 0 0 62
Compliance Tensor Sij (10-12Pa-1)
30.8 -13.9 -13.9 0 0 0
-13.9 30.8 -13.9 0 0 0
-13.9 -13.9 30.8 0 0 0
0 0 0 16.1 0 0
0 0 0 0 16.1 0
0 0 0 0 0 16.1
Shear Modulus GV
42 GPa
Bulk Modulus KV
110 GPa
Shear Modulus GR
22 GPa
Bulk Modulus KR
110 GPa
Shear Modulus GVRH
32 GPa
Bulk Modulus KVRH
110 GPa
Elastic Anisotropy
4.47
Poisson's Ratio
0.37

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Al
Final Energy/Atom
-7.0167 eV
Corrected Energy
-28.0668 eV
-28.0668 eV = -28.0668 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)