material

TiGaNi

ID:

mp-30656

DOI:

10.17188/1205029


Tags: Gallium nickel titanium (1/1/1)

Material Details

Final Magnetic Moment
0.106 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
-0.549 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
6.99 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
P62m [189]
Hall
P 6 2
Point Group
6m2
Crystal System
hexagonal

Electronic Structure

Topological data for ICSD ID 103885 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]
Au (mp-81) <1 1 1> <0 0 1> 0.000 120.5
GaTe (mp-542812) <1 0 1> <1 1 0> 0.012 295.0
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.014 120.5
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.015 160.7
CdS (mp-672) <1 1 0> <1 0 0> 0.019 149.0
Ag (mp-124) <1 1 1> <0 0 1> 0.019 120.5
AlN (mp-661) <1 0 1> <1 0 0> 0.027 106.5
AlN (mp-661) <1 1 0> <1 0 0> 0.029 298.1
KCl (mp-23193) <1 1 1> <0 0 1> 0.040 281.3
SiC (mp-7631) <1 0 1> <1 0 0> 0.045 191.6
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.053 281.3
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.061 255.5
SiO2 (mp-6930) <1 1 1> <1 0 1> 0.061 318.3
ZnO (mp-2133) <0 0 1> <0 0 1> 0.078 120.5
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.080 295.0
C (mp-48) <1 0 1> <1 1 0> 0.080 258.1
SiO2 (mp-6930) <1 0 1> <1 0 1> 0.082 318.3
GaP (mp-2490) <1 0 0> <1 1 0> 0.083 331.9
SiC (mp-11714) <0 0 1> <1 0 0> 0.092 149.0
SiC (mp-7631) <0 0 1> <1 0 0> 0.096 149.0
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.097 258.1
Si (mp-149) <1 0 0> <1 1 0> 0.097 331.9
CeO2 (mp-20194) <1 0 0> <1 1 0> 0.102 331.9
CaF2 (mp-2741) <1 0 0> <1 1 0> 0.124 331.9
ZrO2 (mp-2858) <1 0 0> <1 0 1> 0.124 227.4
Cu (mp-30) <1 1 1> <0 0 1> 0.132 160.7
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.133 319.4
CdS (mp-672) <1 0 0> <1 0 0> 0.134 85.2
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.137 54.5
CdS (mp-672) <1 0 1> <1 1 0> 0.139 295.0
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.142 221.3
InP (mp-20351) <1 1 0> <0 0 1> 0.149 200.9
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.154 281.3
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.159 73.8
Ni (mp-23) <1 1 1> <0 0 1> 0.161 281.3
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.164 191.6
Ga2O3 (mp-886) <1 0 1> <1 1 0> 0.164 184.4
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.171 212.9
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.180 106.5
LiAlO2 (mp-3427) <1 1 1> <1 0 1> 0.182 272.9
LiGaO2 (mp-5854) <0 1 0> <1 1 0> 0.185 331.9
Al (mp-134) <1 1 0> <1 0 0> 0.190 255.5
YAlO3 (mp-3792) <0 0 1> <1 0 1> 0.191 227.4
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.195 160.7
PbS (mp-21276) <1 0 0> <1 0 1> 0.200 181.9
GdScO3 (mp-5690) <0 1 1> <1 0 1> 0.202 272.9
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.207 36.9
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.215 212.9
Ga2O3 (mp-886) <0 1 0> <0 0 1> 0.220 281.3
BN (mp-984) <0 0 1> <1 1 0> 0.226 184.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
248 85 125 0 0 0
85 248 125 0 0 0
125 125 167 0 0 0
0 0 0 96 0 0
0 0 0 0 96 0
0 0 0 0 0 81
Compliance Tensor Sij (10-12Pa-1)
6.5 0.3 -5 0 0 0
0.3 6.5 -5 0 0 0
-5 -5 13.5 0 0 0
0 0 0 10.4 0 0
0 0 0 0 10.4 0
0 0 0 0 0 12.3
Shear Modulus GV
77 GPa
Bulk Modulus KV
148 GPa
Shear Modulus GR
61 GPa
Bulk Modulus KR
146 GPa
Shear Modulus GVRH
69 GPa
Bulk Modulus KVRH
147 GPa
Elastic Anisotropy
1.26
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NdInPd (mp-642019) 0.2607 0.251 3
ScInPt (mp-31297) 0.1375 0.000 3
ZrGaRh (mp-1078756) 0.0486 0.000 3
HfGaRh (mp-1079842) 0.1109 0.000 3
MgGaAu (mp-1080605) 0.2399 0.000 3
US2 (mp-669500) 0.6049 0.003 2
AlAu2 (mp-569558) 0.4826 0.000 2
Ni3P (mp-2296) 0.5972 0.000 2
K2Re (mp-1080778) 0.6094 1.993 2
K2Tc (mp-1084834) 0.5630 1.575 2
Rb (mp-640416) 0.7192 0.057 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 Ni_pv
Final Energy/Atom
-6.1172 eV
Corrected Energy
-55.0547 eV
Uncorrected energy = -55.0547 eV Corrected energy = -55.0547 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 103885
Submitted by
User remarks:
  • Gallium nickel titanium (1/1/1)

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)