material

Ti3AlC

ID:

mp-3271

DOI:

10.17188/1206359


Tags: Titanium aluminium carbide (3/1/1) Titanium aluminum carbide (3/1/1) Aluminium titanium carbide (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
-0.590 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
4.15 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
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]
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.000 227.3
Cu (mp-30) <1 1 1> <1 1 1> 0.005 90.8
Cu (mp-30) <1 1 0> <1 1 0> 0.005 74.2
KCl (mp-23193) <1 1 1> <1 1 1> 0.006 212.0
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.006 157.3
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.011 222.5
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.012 157.3
Au (mp-81) <1 1 1> <1 1 1> 0.018 30.3
Au (mp-81) <1 1 0> <1 1 0> 0.019 24.7
Au (mp-81) <1 0 0> <1 0 0> 0.020 17.5
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.024 212.0
Te2W (mp-22693) <1 1 0> <1 1 0> 0.025 222.5
ZnO (mp-2133) <0 0 1> <1 1 1> 0.026 121.1
CdTe (mp-406) <1 0 0> <1 0 0> 0.027 87.4
BN (mp-984) <0 0 1> <1 1 1> 0.028 212.0
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.035 90.8
InSb (mp-20012) <1 0 0> <1 0 0> 0.041 87.4
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.052 222.5
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.056 222.5
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.062 87.4
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.064 87.4
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.064 314.7
GaP (mp-2490) <1 1 1> <1 1 1> 0.066 212.0
CdS (mp-672) <0 0 1> <1 0 0> 0.066 122.4
C (mp-48) <1 0 1> <1 1 0> 0.066 321.4
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.068 121.1
Al2O3 (mp-1143) <1 0 1> <1 1 0> 0.071 197.8
GaTe (mp-542812) <1 0 1> <1 1 0> 0.077 98.9
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.079 227.3
Ag (mp-124) <1 1 1> <1 1 1> 0.080 30.3
Ag (mp-124) <1 1 0> <1 1 0> 0.081 24.7
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.085 87.4
Ag (mp-124) <1 0 0> <1 0 0> 0.086 17.5
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.088 122.4
NaCl (mp-22862) <1 1 0> <1 1 0> 0.098 272.0
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.104 148.3
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.117 314.7
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.120 262.2
AlN (mp-661) <1 1 1> <1 1 0> 0.139 197.8
TePb (mp-19717) <1 0 0> <1 0 0> 0.163 87.4
AlN (mp-661) <1 0 1> <1 1 0> 0.170 123.6
PbSe (mp-2201) <1 1 0> <1 1 0> 0.171 222.5
PbSe (mp-2201) <1 0 0> <1 0 0> 0.182 157.3
Mg (mp-153) <1 0 1> <1 0 0> 0.183 209.8
InP (mp-20351) <1 1 0> <1 1 0> 0.186 49.4
Ga2O3 (mp-886) <0 1 0> <1 1 1> 0.197 212.0
InP (mp-20351) <1 0 0> <1 0 0> 0.197 35.0
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.198 157.3
SiC (mp-11714) <1 0 0> <1 1 0> 0.198 222.5
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.202 139.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
326 66 66 0 0 0
66 326 66 0 0 0
66 66 326 0 0 0
0 0 0 85 0 0
0 0 0 0 85 0
0 0 0 0 0 85
Compliance Tensor Sij (10-12Pa-1)
3.3 -0.6 -0.6 0 0 0
-0.6 3.3 -0.6 0 0 0
-0.6 -0.6 3.3 0 0 0
0 0 0 11.8 0 0
0 0 0 0 11.8 0
0 0 0 0 0 11.8
Shear Modulus GV
103 GPa
Bulk Modulus KV
153 GPa
Shear Modulus GR
98 GPa
Bulk Modulus KR
153 GPa
Shear Modulus GVRH
101 GPa
Bulk Modulus KVRH
153 GPa
Elastic Anisotropy
0.22
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: C Al Ti_pv
Final Energy/Atom
-7.9237 eV
Corrected Energy
-39.6187 eV
-39.6187 eV = -39.6187 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 606273
  • 163843
  • 606276
  • 163846
  • 182476
  • 42925
  • 606269

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)