material

Ti2Ga

ID:

mp-30671

DOI:

10.17188/1205043


Tags: Gallium titanium (1/2) Titanium gallium (2/1)

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
-0.399 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
5.65 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]
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.000 124.5
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.000 124.5
BN (mp-984) <0 0 1> <0 0 1> 0.001 71.2
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.011 214.6
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.013 71.2
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.015 124.5
KP(HO2)2 (mp-23959) <0 1 0> <1 0 1> 0.015 152.5
CsI (mp-614603) <1 0 0> <1 1 1> 0.016 185.8
KCl (mp-23193) <1 1 1> <0 0 1> 0.016 71.2
SrTiO3 (mp-4651) <1 1 0> <1 1 1> 0.018 185.8
Ge (mp-32) <1 1 1> <0 0 1> 0.021 231.3
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.029 214.6
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.039 42.9
Ag (mp-124) <1 0 0> <1 1 1> 0.039 139.4
MgO (mp-1265) <1 1 1> <0 0 1> 0.051 124.5
KCl (mp-23193) <1 0 0> <1 0 1> 0.057 122.0
KP(HO2)2 (mp-23959) <0 0 1> <1 0 1> 0.070 152.5
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.070 223.0
GaAs (mp-2534) <1 1 1> <0 0 1> 0.072 231.3
BN (mp-984) <1 1 1> <1 1 0> 0.073 171.7
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.074 71.2
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.078 123.9
GaP (mp-2490) <1 1 0> <1 1 0> 0.092 42.9
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.099 42.9
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.101 85.8
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.101 160.1
InSb (mp-20012) <1 1 1> <0 0 1> 0.105 231.3
MgO (mp-1265) <1 0 0> <1 0 1> 0.107 91.5
Mg (mp-153) <1 1 0> <1 1 0> 0.110 85.8
NdGaO3 (mp-3196) <1 1 0> <1 1 1> 0.111 185.8
Ni (mp-23) <1 1 0> <1 0 0> 0.113 173.5
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.119 231.3
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.126 53.4
CdTe (mp-406) <1 1 1> <0 0 1> 0.129 231.3
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.131 124.5
LiF (mp-1138) <1 1 0> <1 1 0> 0.135 257.5
LaAlO3 (mp-2920) <1 0 0> <1 1 0> 0.136 214.6
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.138 231.3
CdWO4 (mp-19387) <0 1 0> <1 1 1> 0.149 185.8
C (mp-48) <1 0 1> <0 0 1> 0.157 160.1
AlN (mp-661) <1 1 1> <1 0 0> 0.159 173.5
LiGaO2 (mp-5854) <1 1 1> <1 0 1> 0.166 274.5
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.170 148.7
KCl (mp-23193) <1 1 0> <1 1 0> 0.181 171.7
YVO4 (mp-19133) <1 0 1> <1 0 1> 0.184 274.5
AlN (mp-661) <1 0 0> <1 0 0> 0.199 223.0
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.201 297.3
Mg (mp-153) <1 0 0> <1 0 1> 0.203 152.5
GaP (mp-2490) <1 1 1> <0 0 1> 0.206 53.4
Ni (mp-23) <1 1 1> <1 0 1> 0.207 274.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
210 107 59 0 0 0
107 210 59 0 0 0
59 59 222 0 0 0
0 0 0 64 0 0
0 0 0 0 64 0
0 0 0 0 0 52
Compliance Tensor Sij (10-12Pa-1)
6.6 -3.1 -0.9 0 0 0
-3.1 6.6 -0.9 0 0 0
-0.9 -0.9 5 0 0 0
0 0 0 15.6 0 0
0 0 0 0 15.6 0
0 0 0 0 0 19.3
Shear Modulus GV
64 GPa
Bulk Modulus KV
121 GPa
Shear Modulus GR
62 GPa
Bulk Modulus KR
121 GPa
Shear Modulus GVRH
63 GPa
Bulk Modulus KVRH
121 GPa
Elastic Anisotropy
0.20
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Ga_d
Final Energy/Atom
-6.6747 eV
Corrected Energy
-40.0484 eV
-40.0484 eV = -40.0484 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 182430
  • 103990

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)