material

TiNiSb

ID:

mp-20952

DOI:

10.17188/1196143


Tags: Nickel antimony titanium (1/1/1) Nickel titanium antimonide Nickel titanium antimonide (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
-0.495 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
7.24 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
F43m [216]
Hall
F 4 2 3
Point Group
43m
Crystal System
cubic

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]
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.000 176.4
InSb (mp-20012) <1 0 0> <1 0 0> 0.004 176.4
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.004 149.7
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.004 183.3
SiC (mp-8062) <1 1 0> <1 1 0> 0.008 299.3
CdS (mp-672) <0 0 1> <1 1 1> 0.009 61.1
CdTe (mp-406) <1 0 0> <1 0 0> 0.009 176.4
C (mp-66) <1 1 0> <1 1 0> 0.012 199.5
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.012 61.1
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.014 317.5
LiF (mp-1138) <1 0 0> <1 0 0> 0.016 282.2
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.022 317.5
Mg (mp-153) <0 0 1> <1 1 1> 0.027 61.1
InP (mp-20351) <1 1 0> <1 1 0> 0.028 49.9
InP (mp-20351) <1 1 1> <1 1 1> 0.028 61.1
InP (mp-20351) <1 0 0> <1 0 0> 0.028 35.3
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.028 317.5
AlN (mp-661) <1 0 1> <1 1 0> 0.044 249.4
LaF3 (mp-905) <0 0 1> <1 1 1> 0.046 183.3
AlN (mp-661) <1 1 1> <1 1 0> 0.055 199.5
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.055 246.9
GaN (mp-804) <1 0 1> <1 0 0> 0.063 211.6
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.077 282.2
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.082 61.1
WS2 (mp-224) <0 0 1> <1 1 1> 0.083 61.1
BaTiO3 (mp-5986) <1 0 0> <1 1 1> 0.083 305.5
GaN (mp-804) <0 0 1> <1 1 1> 0.084 244.4
ZnO (mp-2133) <1 0 0> <1 1 0> 0.093 349.2
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.097 317.5
Cu (mp-30) <1 1 0> <1 1 0> 0.102 149.7
AlN (mp-661) <1 1 0> <1 1 0> 0.102 299.3
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.104 282.2
Ni (mp-23) <1 1 0> <1 1 0> 0.106 299.3
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.108 183.3
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.132 176.4
Au (mp-81) <1 1 0> <1 1 0> 0.145 49.9
Au (mp-81) <1 0 0> <1 0 0> 0.146 35.3
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.147 176.4
GaTe (mp-542812) <1 0 -1> <1 1 1> 0.152 305.5
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.218 349.2
MgO (mp-1265) <1 1 1> <1 0 0> 0.262 246.9
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.265 61.1
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.270 211.6
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.275 176.4
Ag (mp-124) <1 1 0> <1 1 0> 0.275 49.9
ZnO (mp-2133) <1 1 1> <1 0 0> 0.277 282.2
Ag (mp-124) <1 0 0> <1 0 0> 0.277 35.3
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.306 149.7
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.310 317.5
Bi2Se3 (mp-541837) <1 0 0> <1 0 0> 0.341 246.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
203 91 91 0 0 0
91 203 91 0 -0 0
91 91 203 0 0 -0
0 0 0 57 0 0
0 -0 0 0 57 0
0 0 -0 0 0 57
Compliance Tensor Sij (10-12Pa-1)
6.8 -2.1 -2.1 0 0 0
-2.1 6.8 -2.1 0 0 0
-2.1 -2.1 6.8 0 0 0
0 0 0 17.5 0 0
0 0 0 0 17.5 0
0 0 0 0 0 17.5
Shear Modulus GV
57 GPa
Bulk Modulus KV
128 GPa
Shear Modulus GR
57 GPa
Bulk Modulus KR
128 GPa
Shear Modulus GVRH
57 GPa
Bulk Modulus KVRH
128 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Ni_pv Sb
Final Energy/Atom
-6.4279 eV
Corrected Energy
-19.2837 eV
-19.2837 eV = -19.2837 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 182482
  • 76699
  • 646447

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)