material

Ti2AlC

ID:

mp-12990

DOI:

10.17188/1189314


Tags: High pressure experimental phase Titanium aluminium carbide (2/1/1)

Material Details

Final Magnetic Moment
0.001 μB

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

Magnetic Ordering
NM
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

Electronic Structure

Topological data for ICSD ID 184886 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD
Crossing Type
Point
* Semimetal
Enforced Semimetal with Fermi point Degeneracy

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • 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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
AlCr2C (mp-9956) 0.0484 0.000 3
Zr2InC (mp-20004) 0.0522 0.000 3
Sc2GaC (mp-16733) 0.0644 0.054 3
AlV2C (mp-1025497) 0.0669 0.000 3
Zr2InN (mp-1084767) 0.0290 0.000 3
Co3H (mp-1025425) 0.2931 0.182 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

Thin films were synthesized using a high current pulsed cathodic arc source at a base pressure of 1106mbar. Three center triggered cathodes were operated in alternating mode at a rate of 10Hz, w [...]
Ti2AlC samples were prepared by uniaxial hot-pressing of Ti, Al and graphite starting materials at 1400C for 1h at 30MPa in flowing argon, and were supplied by Prof. Yanchun Zhou (Shenyang Nationa [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition Ti2AlC.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Al C
Final Energy/Atom
-7.8911 eV
Corrected Energy
-63.1288 eV
-63.1288 eV = -63.1288 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 184886
  • 157767
  • 606272
  • 606270
  • 191095
  • 604361
  • 606275
  • 165460
Submitted by
User remarks:
  • Titanium aluminium carbide (2/1/1)

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)