material

TiGa3

ID:

mp-2731

DOI:

10.17188/1201518


Tags: Titanium gallium (1/3) Gallium titanium (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
-0.370 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
6.68 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

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]
TiO2 (mp-390) <0 0 1> <0 0 1> 0.000 14.5
MgO (mp-1265) <1 0 0> <0 0 1> 0.000 72.4
Al (mp-134) <1 0 0> <0 0 1> 0.001 130.4
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.003 260.7
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.005 130.4
GaSe (mp-1943) <1 0 1> <0 0 1> 0.007 275.2
GaSe (mp-1943) <0 0 1> <1 0 0> 0.009 100.7
LiTaO3 (mp-3666) <1 1 1> <1 0 1> 0.011 255.8
PbS (mp-21276) <1 0 0> <0 0 1> 0.015 72.4
SiC (mp-7631) <1 1 1> <0 0 1> 0.020 246.2
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.020 72.4
NaCl (mp-22862) <1 0 0> <0 0 1> 0.023 130.4
SiC (mp-11714) <1 1 1> <0 0 1> 0.024 275.2
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.034 246.2
LaAlO3 (mp-2920) <1 0 0> <1 1 0> 0.036 142.4
C (mp-66) <1 0 0> <0 0 1> 0.038 115.9
GaSe (mp-1943) <1 0 0> <1 0 0> 0.059 67.1
SiC (mp-8062) <1 1 1> <0 0 1> 0.066 231.7
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.069 234.9
Ag (mp-124) <1 1 0> <0 0 1> 0.073 318.6
ZrO2 (mp-2858) <1 1 0> <1 1 0> 0.073 237.3
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.081 231.7
SiC (mp-7631) <0 0 1> <0 0 1> 0.081 159.3
Au (mp-81) <1 1 0> <0 0 1> 0.083 318.6
BN (mp-984) <0 0 1> <0 0 1> 0.083 115.9
CaCO3 (mp-3953) <1 0 1> <1 0 0> 0.086 268.5
SiC (mp-11714) <0 0 1> <0 0 1> 0.089 159.3
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.093 130.4
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.104 231.7
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.106 167.8
YAlO3 (mp-3792) <1 0 0> <1 1 1> 0.112 198.5
DyScO3 (mp-31120) <1 0 1> <1 0 1> 0.117 109.6
BN (mp-984) <1 0 0> <0 0 1> 0.134 57.9
Cu (mp-30) <1 1 0> <1 0 0> 0.137 167.8
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.137 115.9
GaAs (mp-2534) <1 0 0> <0 0 1> 0.141 130.4
GaP (mp-2490) <1 1 0> <1 0 1> 0.148 255.8
TiO2 (mp-390) <1 0 0> <1 0 1> 0.150 36.5
GaTe (mp-542812) <0 1 0> <1 1 0> 0.156 189.8
LiF (mp-1138) <1 1 1> <1 0 0> 0.158 234.9
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.165 130.4
Cu (mp-30) <1 0 0> <0 0 1> 0.166 115.9
LiNbO3 (mp-3731) <1 1 1> <1 0 1> 0.167 255.8
Te2W (mp-22693) <1 0 0> <0 0 1> 0.168 289.7
LiF (mp-1138) <1 1 0> <1 0 0> 0.170 234.9
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.171 268.5
CaF2 (mp-2741) <1 1 0> <1 0 1> 0.180 255.8
C (mp-48) <1 1 1> <0 0 1> 0.188 333.1
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.194 130.4
Ga2O3 (mp-886) <1 0 0> <1 1 1> 0.195 198.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
185 82 44 0 0 0
82 185 44 -0 0 0
44 44 189 -0 0 0
0 -0 -0 72 0 0
0 0 0 0 72 0
0 0 0 0 0 108
Compliance Tensor Sij (10-12Pa-1)
6.9 -2.8 -1 0 0 0
-2.8 6.9 -1 0 0 0
-1 -1 5.7 0 0 0
0 0 0 13.9 0 0
0 0 0 0 13.9 0
0 0 0 0 0 9.2
Shear Modulus GV
76 GPa
Bulk Modulus KV
100 GPa
Shear Modulus GR
72 GPa
Bulk Modulus KR
99 GPa
Shear Modulus GVRH
74 GPa
Bulk Modulus KVRH
100 GPa
Elastic Anisotropy
0.30
Poisson's Ratio
0.20

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
104
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Ga_d
Final Energy/Atom
-4.6179 eV
Corrected Energy
-18.4718 eV
-18.4718 eV = -18.4718 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 98937
  • 103994
  • 103993

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)