material

Ti2AlN

ID:

mp-4978

DOI:

10.17188/1208527


Tags: Titanium aluminium nitride (2/1/1) Aluminum titanium nitride (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
-1.264 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
4.28 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.016 279.5
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.019 100.9
CdS (mp-672) <1 0 1> <0 0 1> 0.024 163.0
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.028 194.1
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.035 31.1
SiC (mp-11714) <1 0 1> <0 0 1> 0.042 163.0
AlN (mp-661) <0 0 1> <0 0 1> 0.047 100.9
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.056 23.3
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.066 240.7
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.075 139.8
MgO (mp-1265) <1 1 1> <0 0 1> 0.084 31.1
Al2O3 (mp-1143) <1 0 1> <1 0 0> 0.096 327.1
Ni (mp-23) <1 1 1> <0 0 1> 0.100 147.5
InSb (mp-20012) <1 0 0> <0 0 1> 0.104 310.6
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.110 217.4
Fe2O3 (mp-24972) <1 0 1> <0 0 1> 0.111 225.2
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.116 217.4
ZrO2 (mp-2858) <1 1 1> <1 0 0> 0.117 204.5
CdTe (mp-406) <1 0 0> <0 0 1> 0.120 310.6
SiC (mp-8062) <1 1 1> <0 0 1> 0.122 100.9
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.129 279.5
KCl (mp-23193) <1 1 1> <0 0 1> 0.146 69.9
SiC (mp-7631) <0 0 1> <0 0 1> 0.147 100.9
ZnO (mp-2133) <1 1 1> <1 1 1> 0.151 285.0
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.156 23.3
SiC (mp-11714) <0 0 1> <0 0 1> 0.159 100.9
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.163 194.1
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.164 286.2
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.170 194.1
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.179 124.2
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.186 318.3
InAs (mp-20305) <1 0 0> <0 0 1> 0.192 341.6
WS2 (mp-224) <1 1 1> <0 0 1> 0.196 240.7
Fe2O3 (mp-24972) <1 1 1> <1 0 1> 0.204 124.9
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.205 341.6
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.205 279.5
AlN (mp-661) <1 1 1> <1 1 0> 0.218 141.7
Fe2O3 (mp-24972) <1 0 0> <1 1 0> 0.218 70.8
Fe2O3 (mp-24972) <1 1 0> <1 0 0> 0.218 122.7
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.221 163.0
BN (mp-984) <0 0 1> <0 0 1> 0.222 69.9
Cu (mp-30) <1 1 0> <0 0 1> 0.241 93.2
LiTaO3 (mp-3666) <1 0 1> <0 0 1> 0.242 225.2
C (mp-48) <1 0 0> <0 0 1> 0.245 209.6
DyScO3 (mp-31120) <0 1 1> <0 0 1> 0.247 318.3
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.254 248.5
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.256 217.4
TiO2 (mp-390) <1 1 0> <0 0 1> 0.261 318.3
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.267 23.3
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.268 232.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
305 67 93 0 0 0
67 305 93 0 0 0
93 93 281 0 0 0
0 0 0 123 0 0
0 0 0 0 123 0
0 0 0 0 0 119
Compliance Tensor Sij (10-12Pa-1)
3.7 -0.5 -1.1 0 0 0
-0.5 3.7 -1.1 0 0 0
-1.1 -1.1 4.3 0 0 0
0 0 0 8.1 0 0
0 0 0 0 8.1 0
0 0 0 0 0 8.4
Shear Modulus GV
115 GPa
Bulk Modulus KV
155 GPa
Shear Modulus GR
114 GPa
Bulk Modulus KR
155 GPa
Shear Modulus GVRH
115 GPa
Bulk Modulus KVRH
155 GPa
Elastic Anisotropy
0.06
Poisson's Ratio
0.20

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: N Al Ti_pv
Final Energy/Atom
-8.1384 eV
Corrected Energy
-65.1074 eV
-65.1074 eV = -65.1074 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 603608
  • 52641
  • 157765
  • 157766
  • 165461

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)