material

Ti2GaN

ID:

mp-1025550

DOI:

10.17188/1355467

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

Tags: Cr2AlC Ti2GaN High pressure experimental phase Titanium gallium nitride (2/1/1)

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
Non-magnetic
Formation Energy / Atom
-1.302 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
5.67 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
We have not yet calculated a detailed bandstructure for this material

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
KCl (mp-23193) <1 1 1> <0 0 1> 0.000 70.8
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.000 23.6
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.000 196.8
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.001 196.8
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.002 125.9
Ni (mp-23) <1 1 1> <0 0 1> 0.004 149.6
BN (mp-984) <0 0 1> <0 0 1> 0.008 70.8
MgO (mp-1265) <1 1 1> <0 0 1> 0.009 31.5
Al (mp-134) <1 1 1> <0 0 1> 0.020 196.8
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.021 23.6
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.023 244.0
LiNbO3 (mp-3731) <1 0 0> <0 0 1> 0.023 220.4
AlN (mp-661) <0 0 1> <0 0 1> 0.028 102.3
LiTaO3 (mp-3666) <1 0 1> <0 0 1> 0.034 228.3
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.036 120.8
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.039 31.5
InP (mp-20351) <1 1 1> <0 0 1> 0.043 244.0
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.045 220.4
PbS (mp-21276) <1 0 0> <0 0 1> 0.049 251.9
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.059 102.3
InAs (mp-20305) <1 1 1> <0 0 1> 0.063 196.8
LiGaO2 (mp-5854) <1 1 1> <1 1 1> 0.065 280.7
TiO2 (mp-2657) <1 0 1> <1 0 1> 0.066 205.1
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.079 196.8
MgO (mp-1265) <1 0 0> <0 0 1> 0.089 125.9
GaTe (mp-542812) <0 1 0> <0 0 1> 0.093 188.9
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.096 139.4
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.105 220.4
Mg (mp-153) <1 0 0> <0 0 1> 0.110 149.6
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.121 220.4
GaSe (mp-1943) <0 0 1> <0 0 1> 0.127 149.6
DyScO3 (mp-31120) <0 1 1> <0 0 1> 0.131 322.7
LiTaO3 (mp-3666) <1 0 0> <0 0 1> 0.133 220.4
CdSe (mp-2691) <1 0 0> <0 0 1> 0.153 346.3
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.154 220.4
TbScO3 (mp-31119) <0 1 1> <0 0 1> 0.156 322.7
GaN (mp-804) <1 0 0> <0 0 1> 0.164 149.6
CdS (mp-672) <1 0 1> <0 0 1> 0.167 165.3
GaSb (mp-1156) <1 0 0> <0 0 1> 0.167 346.3
BaF2 (mp-1029) <1 1 0> <1 1 1> 0.169 280.7
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.175 322.7
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.185 241.5
C (mp-66) <1 0 0> <0 0 1> 0.189 141.7
ZrO2 (mp-2858) <0 0 1> <1 1 0> 0.191 139.4
PbSe (mp-2201) <1 0 0> <0 0 1> 0.193 346.3
InP (mp-20351) <1 1 0> <0 0 1> 0.195 251.9
InP (mp-20351) <1 0 0> <0 0 1> 0.197 251.9
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.201 220.4
Ni (mp-23) <1 1 0> <0 0 1> 0.202 157.4
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.218 244.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
301 81 95 0 0 0
81 301 95 0 0 0
95 95 281 0 -0 0
0 0 0 117 0 0
0 0 -0 0 117 0
0 0 0 0 0 110
Compliance Tensor Sij (10-12Pa-1)
3.8 -0.7 -1.1 0 0 0
-0.7 3.8 -1.1 0 0 0
-1.1 -1.1 4.3 0 0 0
0 0 0 8.6 0 0
0 0 0 0 8.6 0
0 0 0 0 0 9.1
Shear Modulus GV
109 GPa
Bulk Modulus KV
159 GPa
Shear Modulus GR
109 GPa
Bulk Modulus KR
159 GPa
Shear Modulus GVRH
109 GPa
Bulk Modulus KVRH
159 GPa
Elastic Anisotropy
0.03
Poisson's Ratio
0.22

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CdI2 (mp-582619) 0.6860 0.119 2
Cd13I28 (mp-703595) 0.7321 0.033 2
Co3H (mp-1025425) 0.4243 0.000 2
AlCl3 (mp-25470) 0.7324 0.910 2
Zr2AlC (mp-3886) 0.0622 0.012 3
Zr2SnC (mp-4613) 0.0403 0.000 3
Cr2GaC (mp-20197) 0.0600 0.000 3
Ti2GaC (mp-12537) 0.0542 0.000 3
Hf2SnC (mp-4893) 0.0504 0.000 3
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 N
Final Energy/Atom
-7.9982 eV
Corrected Energy
-63.9858 eV
-63.9858 eV = -63.9858 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 634721
Submitted by
User remarks:
  • High pressure experimental phase
  • Titanium gallium nitride (2/1/1)

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)