material

Ti3Ga

ID:

mp-672250

DOI:

10.17188/1281800


Tags: Gallium titanium (1/3)

Material Details

Final Magnetic Moment
0.004 μB

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

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
0.209 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.529 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
4.98 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Ti3Ga
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
P6/mmm [191]
Hall
-P 6 2
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]
C (mp-48) <1 1 1> <1 0 0> -0.694 135.2
GaSe (mp-1943) <0 0 1> <1 0 0> -0.237 75.1
WS2 (mp-224) <1 0 0> <1 1 0> -0.228 182.1
LiGaO2 (mp-5854) <0 1 0> <1 0 0> -0.152 165.2
TiO2 (mp-2657) <1 0 0> <1 0 0> -0.137 165.2
DyScO3 (mp-31120) <1 1 1> <1 0 0> -0.095 210.3
TbScO3 (mp-31119) <1 1 1> <1 0 0> -0.074 210.3
InP (mp-20351) <1 1 0> <1 0 0> -0.068 150.2
CdWO4 (mp-19387) <1 1 1> <1 0 0> -0.067 255.3
YAlO3 (mp-3792) <0 1 0> <1 0 0> -0.058 270.4
BaTiO3 (mp-5986) <1 0 1> <1 1 0> -0.030 234.1
WSe2 (mp-1821) <1 0 1> <1 0 0> -0.023 255.3
BN (mp-984) <1 1 1> <1 0 0> -0.018 135.2
TiO2 (mp-2657) <1 1 0> <1 0 0> -0.015 255.3
GdScO3 (mp-5690) <1 0 1> <1 0 0> -0.015 225.3
CdWO4 (mp-19387) <0 1 0> <1 0 0> -0.013 345.5
Mg (mp-153) <1 0 0> <1 0 0> -0.012 135.2
C (mp-48) <1 0 0> <1 0 0> -0.009 135.2
C (mp-48) <0 0 1> <1 0 0> -0.007 105.1
GaN (mp-804) <1 0 0> <1 0 0> 0.001 135.2
BN (mp-984) <0 0 1> <0 0 1> 0.002 103.7
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.003 255.3
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.003 45.1
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.003 337.0
LaF3 (mp-905) <0 0 1> <0 0 1> 0.005 181.5
Te2W (mp-22693) <1 0 0> <1 1 1> 0.010 293.8
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.010 181.5
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.011 181.5
GdScO3 (mp-5690) <1 1 1> <1 0 0> 0.013 285.4
Si (mp-149) <1 0 0> <1 0 0> 0.014 30.0
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.016 30.0
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.023 225.3
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.028 270.4
Al (mp-134) <1 1 1> <0 0 1> 0.029 337.0
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.030 234.1
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.032 255.3
Ga2O3 (mp-886) <1 0 1> <1 1 1> 0.032 183.6
Ga2O3 (mp-886) <0 1 0> <1 1 0> 0.033 286.2
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.036 285.4
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.046 300.4
PbS (mp-21276) <1 1 0> <1 1 1> 0.048 257.1
CdWO4 (mp-19387) <1 1 0> <1 0 0> 0.057 285.4
GaP (mp-2490) <1 0 0> <1 0 0> 0.060 30.0
ZrO2 (mp-2858) <1 1 -1> <1 1 1> 0.063 183.6
YVO4 (mp-19133) <1 1 0> <1 1 1> 0.073 257.1
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.076 225.3
Mg (mp-153) <1 1 1> <1 0 1> 0.082 30.0
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.085 135.2
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.085 225.3
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.088 257.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
200 77 36 0 0 0
77 200 36 0 0 0
36 36 143 0 0 0
0 0 0 -35 -0 0
0 0 0 -0 -35 0
0 0 0 0 0 62
Compliance Tensor Sij (10-12Pa-1)
6 -2.1 -1 0 0 0
-2.1 6 -1 0 0 0
-1 -1 7.5 0 0 0
0 0 0 -28.3 0 0
0 0 0 0 -28.3 0
0 0 0 0 0 16.2
Shear Modulus GV
24 GPa
Bulk Modulus KV
94 GPa
Shear Modulus GR
-561 GPa
Bulk Modulus KR
89 GPa
Shear Modulus GVRH
-268 GPa
Bulk Modulus KVRH
91 GPa
Elastic Anisotropy
-5.16
Poisson's Ratio
77.05

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Ga_d
Final Energy/Atom
-6.4727 eV
Corrected Energy
-51.7819 eV
-51.7819 eV = -51.7819 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 635543

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)