material

Ti3Ga

ID:

mp-30672

DOI:

10.17188/1205044


Tags: Gallium titanium (1/3) Titanium gallium (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
-0.320 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
5.42 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]
C (mp-48) <0 0 1> <0 0 1> 0.000 84.4
BN (mp-984) <0 0 1> <0 0 1> 0.000 196.9
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.000 196.9
ZnO (mp-2133) <0 0 1> <0 0 1> 0.000 28.1
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.000 28.1
LiGaO2 (mp-5854) <1 0 1> <1 1 1> 0.005 269.2
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.009 137.7
TePb (mp-19717) <1 1 0> <1 1 0> 0.010 183.6
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.016 196.9
Al (mp-134) <1 1 1> <0 0 1> 0.016 28.1
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.018 323.0
Ni (mp-23) <1 0 0> <0 0 1> 0.025 196.9
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.032 132.5
Cu (mp-30) <1 1 0> <1 0 0> 0.038 185.5
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.040 337.5
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.041 185.5
ZnSe (mp-1190) <1 1 0> <1 0 0> 0.050 185.5
InAs (mp-20305) <1 1 1> <0 0 1> 0.053 196.9
TeO2 (mp-2125) <1 0 1> <1 0 1> 0.058 77.3
TbScO3 (mp-31119) <1 1 1> <1 0 0> 0.063 212.0
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.067 183.6
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.067 196.9
GaSe (mp-1943) <0 0 1> <0 0 1> 0.069 112.5
GaAs (mp-2534) <1 1 0> <1 0 0> 0.073 185.5
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.077 168.7
Ni (mp-23) <1 1 1> <0 0 1> 0.080 84.4
GaN (mp-804) <1 0 0> <1 0 0> 0.082 238.5
Au (mp-81) <1 1 1> <0 0 1> 0.083 365.6
Ni (mp-23) <1 1 0> <1 1 0> 0.085 137.7
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.089 183.6
Mg (mp-153) <1 1 1> <1 1 1> 0.091 269.2
AlN (mp-661) <1 0 1> <1 0 0> 0.100 53.0
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.106 265.0
TeO2 (mp-2125) <1 0 0> <1 0 0> 0.119 212.0
ZrO2 (mp-2858) <0 0 1> <1 0 1> 0.119 193.2
LaAlO3 (mp-2920) <0 0 1> <1 1 0> 0.121 275.4
MgO (mp-1265) <1 0 0> <1 0 1> 0.121 270.5
SiC (mp-7631) <1 0 0> <1 0 0> 0.126 185.5
LiAlO2 (mp-3427) <1 0 0> <1 0 1> 0.128 231.9
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.132 275.4
C (mp-48) <1 0 1> <1 1 1> 0.132 161.5
Ge (mp-32) <1 1 0> <1 0 0> 0.133 185.5
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.138 154.6
YAlO3 (mp-3792) <1 0 0> <1 1 1> 0.140 161.5
Ge (mp-32) <1 0 0> <1 0 0> 0.141 132.5
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.142 79.5
GaAs (mp-2534) <1 0 0> <1 0 0> 0.148 132.5
Mg (mp-153) <0 0 1> <0 0 1> 0.150 112.5
NaCl (mp-22862) <1 1 0> <1 0 0> 0.153 185.5
LiAlO2 (mp-3427) <0 0 1> <1 0 1> 0.157 193.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
184 95 68 0 0 0
95 184 68 0 0 0
68 68 231 0 0 0
0 0 0 59 0 0
0 0 0 0 59 0
0 0 0 0 0 45
Compliance Tensor Sij (10-12Pa-1)
7.7 -3.5 -1.2 0 0 0
-3.5 7.7 -1.2 0 0 0
-1.2 -1.2 5.1 0 0 0
0 0 0 17 0 0
0 0 0 0 17 0
0 0 0 0 0 22.4
Shear Modulus GV
57 GPa
Bulk Modulus KV
118 GPa
Shear Modulus GR
54 GPa
Bulk Modulus KR
118 GPa
Shear Modulus GVRH
56 GPa
Bulk Modulus KVRH
118 GPa
Elastic Anisotropy
0.22
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Ga_d
Final Energy/Atom
-7.0016 eV
Corrected Energy
-56.0124 eV
-56.0124 eV = -56.0124 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 635543
  • 182429
  • 103991

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)