material

Ti3AlC2

ID:

mp-3747

DOI:

10.17188/1207365


Tags: Titanium aluminium carbide (3/1/2)

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
-0.763 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
4.21 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]
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.000 32.9
Ge (mp-32) <1 1 1> <0 0 1> 0.000 57.6
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.000 115.1
CsI (mp-614603) <1 1 1> <0 0 1> 0.001 106.9
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.004 205.6
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.006 230.2
CdS (mp-672) <0 0 1> <0 0 1> 0.010 106.9
BN (mp-984) <1 0 1> <0 0 1> 0.016 222.0
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.021 164.5
GaAs (mp-2534) <1 1 1> <0 0 1> 0.022 57.6
Si (mp-149) <1 1 1> <0 0 1> 0.024 156.2
Mg (mp-153) <1 0 1> <0 0 1> 0.026 246.7
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.027 205.6
GaN (mp-804) <0 0 1> <0 0 1> 0.028 106.9
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.029 156.2
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.052 106.9
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.052 57.6
TePb (mp-19717) <1 0 0> <1 0 0> 0.053 172.7
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.057 115.1
SiC (mp-11714) <0 0 1> <0 0 1> 0.058 8.2
GaP (mp-2490) <1 1 1> <0 0 1> 0.060 156.2
C (mp-66) <1 1 1> <0 0 1> 0.060 156.2
InAs (mp-20305) <1 0 0> <1 0 0> 0.062 115.1
Ag (mp-124) <1 0 0> <1 0 0> 0.062 172.7
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.062 172.7
SiC (mp-7631) <0 0 1> <0 0 1> 0.066 8.2
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.071 57.6
TePb (mp-19717) <1 1 1> <0 0 1> 0.071 74.0
ZnO (mp-2133) <1 0 0> <0 0 1> 0.074 156.2
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.078 156.2
SiC (mp-8062) <1 1 1> <0 0 1> 0.087 32.9
CdSe (mp-2691) <1 0 0> <1 0 0> 0.090 115.1
WS2 (mp-224) <0 0 1> <0 0 1> 0.090 106.9
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.091 106.9
BN (mp-984) <1 0 0> <0 0 1> 0.095 156.2
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.104 164.5
Au (mp-81) <1 0 0> <1 0 0> 0.111 172.7
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.113 164.5
GaSb (mp-1156) <1 0 0> <1 0 0> 0.115 115.1
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.123 156.2
SiC (mp-11714) <1 1 1> <0 0 1> 0.124 271.4
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.130 156.2
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.131 205.6
TiO2 (mp-390) <1 1 1> <0 0 1> 0.149 271.4
PbSe (mp-2201) <1 0 0> <1 0 0> 0.155 115.1
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.161 287.8
BN (mp-984) <1 1 1> <0 0 1> 0.163 304.2
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.171 197.3
Mg (mp-153) <1 1 1> <0 0 1> 0.172 213.8
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.172 230.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
354 76 69 0 0 0
76 354 69 0 0 0
69 69 296 0 0 0
0 0 0 115 0 0
0 0 0 0 115 0
0 0 0 0 0 139
Compliance Tensor Sij (10-12Pa-1)
3.1 -0.5 -0.6 0 0 0
-0.5 3.1 -0.6 0 0 0
-0.6 -0.6 3.7 0 0 0
0 0 0 8.7 0 0
0 0 0 0 8.7 0
0 0 0 0 0 7.2
Shear Modulus GV
126 GPa
Bulk Modulus KV
159 GPa
Shear Modulus GR
125 GPa
Bulk Modulus KR
158 GPa
Shear Modulus GVRH
126 GPa
Bulk Modulus KVRH
159 GPa
Elastic Anisotropy
0.05
Poisson's Ratio
0.19

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
-8.4115 eV
Corrected Energy
-100.9382 eV
-100.9382 eV = -100.9382 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 153266
  • 182475
  • 93503

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)