material

TiNiGe

ID:

mp-16356

DOI:

10.17188/1191833


Tags: Nickel titanium germanide (1/1/1)

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
Unknown
Formation Energy / Atom
-0.676 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
7.09 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

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]
NdGaO3 (mp-3196) <1 0 1> <0 1 1> 0.003 106.9
Fe2O3 (mp-24972) <1 1 1> <0 1 1> 0.014 249.5
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.032 281.3
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.036 179.3
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.037 281.3
GaSb (mp-1156) <1 1 0> <0 0 1> 0.038 164.1
CdSe (mp-2691) <1 1 0> <0 0 1> 0.041 164.1
PbSe (mp-2201) <1 1 0> <0 0 1> 0.043 164.1
PbSe (mp-2201) <1 0 0> <0 0 1> 0.045 117.2
BaTiO3 (mp-5986) <1 1 1> <1 0 1> 0.053 202.4
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.058 257.9
ZnO (mp-2133) <0 0 1> <1 0 0> 0.059 179.3
GaSb (mp-1156) <1 0 0> <0 0 1> 0.078 117.2
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.084 117.2
AlN (mp-661) <0 0 1> <1 0 0> 0.086 134.5
KP(HO2)2 (mp-23959) <0 1 1> <0 1 0> 0.086 107.4
YAlO3 (mp-3792) <1 1 1> <0 0 1> 0.091 187.5
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.094 179.3
C (mp-66) <1 1 0> <0 0 1> 0.098 164.1
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.100 117.2
LiF (mp-1138) <1 1 0> <0 1 0> 0.106 188.0
CdSe (mp-2691) <1 0 0> <0 0 1> 0.112 117.2
NdGaO3 (mp-3196) <0 1 0> <1 1 1> 0.116 171.8
YVO4 (mp-19133) <0 0 1> <1 1 0> 0.118 52.3
TePb (mp-19717) <1 1 0> <0 1 0> 0.120 241.7
Cu (mp-30) <1 0 0> <1 1 0> 0.120 52.3
Al2O3 (mp-1143) <1 0 0> <0 1 1> 0.125 249.5
SiC (mp-8062) <1 1 1> <1 0 0> 0.125 134.5
BaTiO3 (mp-5986) <0 0 1> <1 1 0> 0.127 209.0
BaTiO3 (mp-5986) <1 0 1> <0 1 0> 0.128 188.0
WS2 (mp-224) <1 0 0> <1 1 1> 0.129 229.1
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.130 164.1
CdS (mp-672) <1 1 1> <0 0 1> 0.135 211.0
Ga2O3 (mp-886) <0 1 0> <1 1 1> 0.138 286.4
Fe2O3 (mp-24972) <0 0 1> <0 1 1> 0.142 320.8
TiO2 (mp-390) <1 1 1> <0 0 1> 0.146 164.1
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.148 164.1
SiC (mp-7631) <0 0 1> <1 0 0> 0.148 134.5
InAs (mp-20305) <1 1 0> <0 0 1> 0.149 164.1
C (mp-48) <0 0 1> <0 1 1> 0.158 142.6
SiC (mp-11714) <0 0 1> <1 0 0> 0.160 134.5
CdS (mp-672) <1 0 0> <0 1 0> 0.160 349.1
LaF3 (mp-905) <1 1 0> <0 0 1> 0.162 93.8
ZrO2 (mp-2858) <0 1 0> <1 0 1> 0.166 303.5
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.167 46.9
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 0.168 188.0
AlN (mp-661) <1 0 0> <0 1 1> 0.168 142.6
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.175 224.2
MgF2 (mp-1249) <0 0 1> <0 1 1> 0.176 178.2
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.179 304.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
242 96 112 0 0 0
96 287 120 0 0 0
112 120 236 0 0 0
0 0 0 85 0 0
0 0 0 0 108 0
0 0 0 0 0 86
Compliance Tensor Sij (10-12Pa-1)
5.5 -0.9 -2.1 0 0 0
-0.9 4.6 -1.9 0 0 0
-2.1 -1.9 6.2 0 0 0
0 0 0 11.8 0 0
0 0 0 0 9.3 0
0 0 0 0 0 11.7
Shear Modulus GV
85 GPa
Bulk Modulus KV
158 GPa
Shear Modulus GR
82 GPa
Bulk Modulus KR
157 GPa
Shear Modulus GVRH
83 GPa
Bulk Modulus KVRH
157 GPa
Elastic Anisotropy
0.18
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Ni_pv Ge_d
Final Energy/Atom
-6.7757 eV
Corrected Energy
-81.3080 eV
-81.3080 eV = -81.3080 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 53862

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)