material

TiGa
ID:

mp-2767
DOI:

10.17188/1201873

Tags: Gallium titanium (1/1)

Material Details

Final Magnetic Moment
0.001 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
-0.472 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
6.20 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
P4/mmm [123]
Hall
-P 4 2
Point Group
4/mmm
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 103989 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD†
Crossing Type
Point
* Semimetal
† Enforced Semimetal with Fermi point Degeneracy

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • 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]
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.000 198.2
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.002 79.3
Y3Fe5O12 (mp-19648) <1 0 0> <1 1 0> 0.007 158.2
DyScO3 (mp-31120) <1 1 0> <1 1 0> 0.009 63.3
InP (mp-20351) <1 1 0> <1 0 0> 0.009 100.7
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.011 39.6
InP (mp-20351) <1 1 1> <1 0 1> 0.012 123.4
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.014 159.3
AlN (mp-661) <0 0 1> <1 0 1> 0.016 109.7
Cu (mp-30) <1 1 1> <1 1 1> 0.017 159.3
TbScO3 (mp-31119) <1 1 0> <1 1 0> 0.017 63.3
InP (mp-20351) <1 0 0> <0 0 1> 0.019 71.4
LaAlO3 (mp-2920) <1 1 0> <1 0 0> 0.021 123.1
LiGaO2 (mp-5854) <1 1 0> <1 0 1> 0.023 96.0
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.032 229.9
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.039 33.6
SiC (mp-7631) <1 1 0> <1 0 0> 0.044 246.2
TeO2 (mp-2125) <0 1 0> <0 0 1> 0.056 206.1
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.058 142.4
C (mp-66) <1 0 0> <1 1 0> 0.059 63.3
TePb (mp-19717) <1 1 0> <1 0 0> 0.059 123.1
Ag (mp-124) <1 1 1> <1 0 1> 0.061 178.3
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.062 123.1
PbS (mp-21276) <1 0 0> <0 0 1> 0.065 71.4
CdTe (mp-406) <1 1 0> <1 0 0> 0.066 123.1
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.076 229.9
CdS (mp-672) <1 1 0> <1 0 0> 0.076 100.7
InSb (mp-20012) <1 1 0> <1 0 0> 0.084 123.1
ZrO2 (mp-2858) <1 1 1> <1 0 1> 0.089 205.7
Te2W (mp-22693) <0 1 0> <1 0 0> 0.090 268.5
Te2W (mp-22693) <1 0 1> <0 0 1> 0.092 198.2
Fe2O3 (mp-24972) <1 1 1> <1 1 1> 0.093 123.9
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.095 156.7
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.096 88.5
PbS (mp-21276) <1 1 1> <1 0 1> 0.097 123.4
BaTiO3 (mp-5986) <0 0 1> <1 1 0> 0.097 15.8
PbS (mp-21276) <1 1 0> <1 0 0> 0.102 100.7
SiC (mp-7631) <1 0 1> <1 0 0> 0.104 190.2
ZnO (mp-2133) <1 0 0> <0 0 1> 0.105 87.2
YAlO3 (mp-3792) <1 1 1> <1 1 1> 0.120 123.9
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.122 103.1
C (mp-48) <1 1 0> <0 0 1> 0.125 134.8
GdScO3 (mp-5690) <1 1 0> <1 1 0> 0.125 63.3
LiAlO2 (mp-3427) <1 0 1> <1 0 1> 0.138 260.6
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.138 134.8
TiO2 (mp-390) <0 0 1> <0 0 1> 0.145 71.4
Au (mp-81) <1 1 1> <1 0 1> 0.149 178.3
ZnO (mp-2133) <1 1 0> <1 0 0> 0.151 89.5
MgO (mp-1265) <1 0 0> <0 0 1> 0.155 71.4
LiNbO3 (mp-3731) <1 0 0> <1 0 1> 0.158 219.4
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
200 58 82 0 0 0
58 200 82 0 0 0
82 82 188 0 0 0
0 0 0 105 0 0
0 0 0 0 105 0
0 0 0 0 0 47
Compliance Tensor Sij (10-12Pa-1)
6.2 -0.8 -2.4 0 0 0
-0.8 6.2 -2.4 0 0 0
-2.4 -2.4 7.4 0 0 0
0 0 0 9.5 0 0
0 0 0 0 9.5 0
0 0 0 0 0 21.3
Shear Modulus GV
76 GPa
Bulk Modulus KV
115 GPa
Shear Modulus GR
67 GPa
Bulk Modulus KR
115 GPa
Shear Modulus GVRH
72 GPa
Bulk Modulus KVRH
115 GPa
Elastic Anisotropy
0.62
Poisson's Ratio
0.24

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZnCu2Ni (mp-30593) 0.1112 0.005 3
CrCoPt2 (mp-570863) 0.0469 0.000 3
LiCa6Ge (mp-12609) 0.0026 0.180 3
GaFeNi2 (mp-1065359) 0.0389 0.066 3
GaCo2Ni (mp-1018060) 0.0133 0.075 3
Cr8Ni50Mo15W2 (mp-767372) 0.2142 0.028 4
CrFeCoNi (mp-1012640) 0.3595 0.118 4
CrFeCoNi (mp-1096923) 0.4009 0.193 4
Sm3Dy (mp-978906) 0.0001 0.016 2
BaTh3 (mp-984796) 0.0002 0.374 2
CeDy3 (mp-984779) 0.0005 0.083 2
PmDy3 (mp-973881) 0.0004 0.022 2
MgSi (mp-1073705) 0.0006 0.229 2
As (mp-1096826) 0.0022 0.558 1
Xe (mp-611517) 0.0026 0.006 1
Eu (mp-623532) 0.0026 0.035 1
He (mp-614456) 0.0026 0.008 1
Au (mp-81) 0.0026 0.000 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Ga_d
Final Energy/Atom
-5.9334 eV
Corrected Energy
-11.8669 eV
Uncorrected energy = -11.8669 eV Corrected energy = -11.8669 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 103989
  • 635562
  • 635549
Submitted by
User remarks:
  • Gallium titanium (1/1)

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)