material

Ti2GaC

ID:

mp-12537

DOI:

10.17188/1188966


Tags: Titanium gallium 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
-0.758 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
5.33 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]
Ge (mp-32) <1 1 1> <0 0 1> 0.000 57.5
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.001 205.4
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.001 32.9
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.001 115.0
CsI (mp-614603) <1 1 1> <0 0 1> 0.002 106.8
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.011 230.0
BN (mp-984) <1 0 1> <0 0 1> 0.011 221.8
GaAs (mp-2534) <1 1 1> <0 0 1> 0.014 57.5
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.015 164.3
Si (mp-149) <1 1 1> <0 0 1> 0.015 156.1
CdS (mp-672) <0 0 1> <0 0 1> 0.016 106.8
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.019 156.1
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.022 205.4
GaN (mp-804) <0 0 1> <0 0 1> 0.035 106.8
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.037 57.5
C (mp-66) <1 1 1> <0 0 1> 0.045 156.1
SiC (mp-11714) <1 0 0> <1 0 0> 0.053 124.3
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.059 156.1
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.060 106.8
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.064 172.5
SiC (mp-11714) <0 0 1> <0 0 1> 0.067 8.2
WS2 (mp-224) <0 0 1> <0 0 1> 0.069 106.8
GaP (mp-2490) <1 1 1> <0 0 1> 0.070 156.1
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.070 106.8
SiC (mp-7631) <0 0 1> <0 0 1> 0.076 8.2
BN (mp-984) <1 0 0> <0 0 1> 0.076 156.1
ZnO (mp-2133) <1 0 0> <0 0 1> 0.077 156.1
TePb (mp-19717) <1 1 1> <0 0 1> 0.081 73.9
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.083 164.3
SiC (mp-8062) <1 1 1> <0 0 1> 0.097 32.9
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.104 156.1
TiO2 (mp-390) <1 1 1> <1 1 0> 0.107 215.3
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.111 205.4
TiO2 (mp-390) <0 0 1> <1 1 1> 0.121 72.2
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.127 207.2
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.133 156.1
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.146 230.0
Mg (mp-153) <1 1 1> <0 0 1> 0.146 213.6
Mg (mp-153) <0 0 1> <0 0 1> 0.149 106.8
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.153 230.0
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.158 221.8
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.177 197.2
InP (mp-20351) <1 0 0> <0 0 1> 0.182 287.5
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.191 41.4
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.194 197.2
LiF (mp-1138) <1 1 1> <0 0 1> 0.196 205.4
Cu (mp-30) <1 1 1> <0 0 1> 0.202 156.1
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.204 312.2
C (mp-48) <0 0 1> <0 0 1> 0.207 98.6
GaSb (mp-1156) <1 1 0> <0 0 1> 0.212 164.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
304 67 62 0 0 0
67 304 62 0 0 0
62 62 264 0 0 0
0 0 0 99 0 0
0 0 0 0 99 0
0 0 0 0 0 118
Compliance Tensor Sij (10-12Pa-1)
3.6 -0.7 -0.7 0 0 0
-0.7 3.6 -0.7 0 0 0
-0.7 -0.7 4.1 0 0 0
0 0 0 10.1 0 0
0 0 0 0 10.1 0
0 0 0 0 0 8.5
Shear Modulus GV
109 GPa
Bulk Modulus KV
139 GPa
Shear Modulus GR
108 GPa
Bulk Modulus KR
139 GPa
Shear Modulus GVRH
108 GPa
Bulk Modulus KVRH
139 GPa
Elastic Anisotropy
0.04
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 Ti_pv Ga_d
Final Energy/Atom
-7.7707 eV
Corrected Energy
-62.1660 eV
-62.1660 eV = -62.1660 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 419117
  • 617927

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)