material

Ti2AlC

ID:

mp-12990

DOI:

10.17188/1189314


Tags: Titanium aluminium carbide (2/1/1)

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
-0.700 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
3.99 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]
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.000 57.1
C (mp-66) <1 1 1> <0 0 1> 0.000 155.0
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.002 155.0
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.004 155.0
WS2 (mp-224) <0 0 1> <0 0 1> 0.004 106.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.004 106.0
ZnO (mp-2133) <1 1 0> <0 0 1> 0.005 212.1
Si (mp-149) <1 1 1> <0 0 1> 0.006 155.0
GaAs (mp-2534) <1 1 1> <0 0 1> 0.007 57.1
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.014 106.0
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.015 155.0
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.023 163.1
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.023 163.1
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.027 126.5
BN (mp-984) <1 0 1> <0 0 1> 0.027 220.2
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.027 203.9
BN (mp-984) <1 0 0> <0 0 1> 0.032 155.0
Mg (mp-153) <0 0 1> <0 0 1> 0.035 106.0
Ge (mp-32) <1 1 1> <0 0 1> 0.043 57.1
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.049 203.9
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.054 114.2
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.056 32.6
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.057 228.4
LiF (mp-1138) <1 1 1> <0 0 1> 0.060 203.9
CsI (mp-614603) <1 1 1> <0 0 1> 0.062 106.0
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.089 203.9
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.090 228.4
TiO2 (mp-390) <1 0 1> <0 0 1> 0.091 277.3
SiC (mp-11714) <1 1 1> <1 1 0> 0.100 219.1
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.106 210.8
CdS (mp-672) <0 0 1> <0 0 1> 0.106 106.0
PbSe (mp-2201) <1 1 1> <0 0 1> 0.116 203.9
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.119 130.5
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.124 130.5
Ni (mp-23) <1 1 0> <1 0 0> 0.127 210.8
PbS (mp-21276) <1 1 1> <0 0 1> 0.127 252.9
ZrO2 (mp-2858) <1 0 -1> <1 1 0> 0.133 73.0
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.144 195.8
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.146 171.3
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.150 334.5
GaN (mp-804) <0 0 1> <0 0 1> 0.151 106.0
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.155 106.0
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.158 228.4
CdS (mp-672) <1 0 0> <0 0 1> 0.165 203.9
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.165 155.0
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.167 220.2
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.168 126.5
GaSb (mp-1156) <1 1 1> <0 0 1> 0.168 203.9
SiC (mp-11714) <1 1 0> <0 0 1> 0.176 163.1
C (mp-48) <1 1 1> <0 0 1> 0.177 171.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
302 62 59 0 0 0
62 302 59 0 0 0
59 59 268 0 0 0
0 0 0 106 0 0
0 0 0 0 106 0
0 0 0 0 0 120
Compliance Tensor Sij (10-12Pa-1)
3.6 -0.6 -0.7 0 0 0
-0.6 3.6 -0.7 0 0 0
-0.7 -0.7 4 0 0 0
0 0 0 9.4 0 0
0 0 0 0 9.4 0
0 0 0 0 0 8.3
Shear Modulus GV
113 GPa
Bulk Modulus KV
137 GPa
Shear Modulus GR
112 GPa
Bulk Modulus KR
137 GPa
Shear Modulus GVRH
112 GPa
Bulk Modulus KVRH
137 GPa
Elastic Anisotropy
0.02
Poisson's Ratio
0.18

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: C Al Ti_pv
Final Energy/Atom
-7.8919 eV
Corrected Energy
-63.1355 eV
-63.1355 eV = -63.1355 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 606272
  • 606275
  • 157767
  • 604361
  • 165460
  • 606270

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)