material

Ti3AlN

ID:

mp-10675

DOI:

10.17188/1187279


Tags: Aluminium titanium nitride (1/3/1)

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
-1.020 eV

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

Energy Above Hull / Atom
0.017 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
4.35 g/cm3

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

Decomposes To
Ti2N + Ti2AlN + 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
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%)

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]
SiC (mp-8062) <1 0 0> <1 0 0> 0.000 153.5
SiC (mp-8062) <1 1 0> <1 1 0> 0.000 217.1
C (mp-66) <1 1 0> <1 1 0> 0.001 72.4
C (mp-66) <1 1 1> <1 1 1> 0.001 88.6
SiC (mp-11714) <1 1 0> <1 1 0> 0.001 217.1
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.002 206.8
Si (mp-149) <1 1 1> <1 1 1> 0.003 206.8
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.004 88.6
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.004 136.4
GaSe (mp-1943) <0 0 1> <1 1 1> 0.008 88.6
Mg (mp-153) <1 1 1> <1 0 0> 0.008 272.9
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.008 153.5
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.008 217.1
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.011 153.5
InAs (mp-20305) <1 0 0> <1 0 0> 0.014 153.5
InAs (mp-20305) <1 1 0> <1 1 0> 0.015 217.1
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.021 265.3
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.022 72.4
CdSe (mp-2691) <1 0 0> <1 0 0> 0.026 153.5
C (mp-48) <0 0 1> <1 1 1> 0.027 206.8
CsI (mp-614603) <1 0 0> <1 0 0> 0.027 307.0
CdSe (mp-2691) <1 1 0> <1 1 0> 0.027 217.1
BN (mp-984) <1 0 0> <1 0 0> 0.028 290.0
C (mp-48) <1 1 1> <1 1 0> 0.045 168.8
GaSb (mp-1156) <1 0 0> <1 0 0> 0.047 153.5
GaSb (mp-1156) <1 1 0> <1 1 0> 0.049 217.1
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.052 206.8
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.061 153.5
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.062 217.1
GdScO3 (mp-5690) <1 0 1> <1 1 0> 0.066 168.8
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.067 153.5
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.068 96.5
Te2W (mp-22693) <0 1 1> <1 1 0> 0.068 289.5
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.072 153.5
GaN (mp-804) <1 1 1> <1 0 0> 0.073 272.9
BN (mp-984) <1 0 1> <1 1 1> 0.073 325.0
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.077 221.7
PbSe (mp-2201) <1 0 0> <1 0 0> 0.082 153.5
CdWO4 (mp-19387) <1 1 0> <1 0 0> 0.082 204.7
PbSe (mp-2201) <1 1 0> <1 1 0> 0.085 217.1
AlN (mp-661) <1 1 0> <1 1 0> 0.088 217.1
AlN (mp-661) <0 0 1> <1 1 0> 0.088 168.8
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.090 136.4
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.093 324.1
TePb (mp-19717) <1 0 0> <1 0 0> 0.095 85.3
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.099 217.1
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.102 136.4
SiC (mp-11714) <1 0 0> <1 1 0> 0.105 217.1
TbScO3 (mp-31119) <1 0 1> <1 1 0> 0.110 168.8
GaP (mp-2490) <1 0 0> <1 0 0> 0.117 153.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
202 144 144 0 0 0
144 202 144 0 0 0
144 144 202 0 0 0
0 0 0 60 0 0
0 0 0 0 60 0
0 0 0 0 0 60
Compliance Tensor Sij (10-12Pa-1)
12.2 -5.1 -5.1 0 0 0
-5.1 12.2 -5.1 0 0 0
-5.1 -5.1 12.2 0 0 0
0 0 0 16.6 0 0
0 0 0 0 16.6 0
0 0 0 0 0 16.6
Shear Modulus GV
48 GPa
Bulk Modulus KV
163 GPa
Shear Modulus GR
42 GPa
Bulk Modulus KR
163 GPa
Shear Modulus GVRH
45 GPa
Bulk Modulus KVRH
163 GPa
Elastic Anisotropy
0.67
Poisson's Ratio
0.37

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: N Al Ti_pv
Final Energy/Atom
-8.0987 eV
Corrected Energy
-40.4937 eV
-40.4937 eV = -40.4937 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 52642

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)