material

TiSb

ID:

mp-2187

DOI:

10.17188/1197212


Tags: Titanium antimonide (1/1) Titanium antimonide

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
-0.462 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
6.34 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

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]
SiC (mp-8062) <1 1 1> <0 0 1> 0.001 99.8
CdTe (mp-406) <1 1 1> <0 0 1> 0.001 228.0
Au (mp-81) <1 1 1> <0 0 1> 0.002 270.8
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.002 57.0
InSb (mp-20012) <1 1 1> <0 0 1> 0.004 228.0
Ag (mp-124) <1 1 1> <0 0 1> 0.008 270.8
Cu (mp-30) <1 1 1> <0 0 1> 0.009 270.8
C (mp-48) <0 0 1> <0 0 1> 0.010 99.8
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.012 228.0
GaAs (mp-2534) <1 1 1> <0 0 1> 0.013 57.0
GaN (mp-804) <0 0 1> <0 0 1> 0.014 171.0
InP (mp-20351) <1 1 1> <0 0 1> 0.015 185.3
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.019 303.3
CdS (mp-672) <0 0 1> <0 0 1> 0.035 185.3
PbSe (mp-2201) <1 1 1> <0 0 1> 0.040 270.8
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.046 185.3
Ge (mp-32) <1 1 1> <0 0 1> 0.052 57.0
BN (mp-984) <0 0 1> <0 0 1> 0.052 171.0
SiC (mp-11714) <1 0 0> <1 0 0> 0.056 126.4
SiC (mp-11714) <1 1 1> <0 0 1> 0.059 327.8
AlN (mp-661) <1 0 0> <1 0 0> 0.062 126.4
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.064 270.8
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.066 202.2
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.066 278.0
LiGaO2 (mp-5854) <0 0 1> <1 1 1> 0.067 138.1
GaSb (mp-1156) <1 1 1> <0 0 1> 0.069 270.8
PbS (mp-21276) <1 1 1> <0 0 1> 0.073 185.3
TiO2 (mp-390) <1 1 1> <0 0 1> 0.078 327.8
ZnO (mp-2133) <1 0 0> <1 1 1> 0.087 138.1
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.092 228.0
NaCl (mp-22862) <1 1 0> <0 0 1> 0.095 228.0
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.095 303.3
CdSe (mp-2691) <1 1 1> <0 0 1> 0.097 270.8
GaP (mp-2490) <1 0 0> <1 0 0> 0.102 151.7
MgAl2O4 (mp-3536) <1 1 0> <0 0 1> 0.103 285.0
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.105 151.7
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.106 270.8
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.109 278.0
CdS (mp-672) <1 0 1> <0 0 1> 0.112 228.0
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.117 303.3
SiC (mp-11714) <1 0 1> <1 1 0> 0.118 131.3
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.121 114.0
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.126 230.2
Ni (mp-23) <1 0 0> <0 0 1> 0.129 99.8
C (mp-48) <1 0 1> <1 0 0> 0.132 101.1
Te2W (mp-22693) <0 1 0> <0 0 1> 0.134 213.8
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.135 185.3
InAs (mp-20305) <1 0 0> <1 0 0> 0.137 75.8
TiO2 (mp-390) <1 0 0> <0 0 1> 0.140 256.5
BN (mp-984) <1 1 0> <0 0 1> 0.144 270.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
119 63 77 0 0 0
63 119 77 0 0 0
77 77 139 0 0 0
0 0 0 91 0 0
0 0 0 0 91 0
0 0 0 0 0 28
Compliance Tensor Sij (10-12Pa-1)
14.1 -3.9 -5.6 0 0 0
-3.9 14.1 -5.6 0 0 0
-5.6 -5.6 13.4 0 0 0
0 0 0 11 0 0
0 0 0 0 11 0
0 0 0 0 0 35.9
Shear Modulus GV
53 GPa
Bulk Modulus KV
90 GPa
Shear Modulus GR
37 GPa
Bulk Modulus KR
88 GPa
Shear Modulus GVRH
45 GPa
Bulk Modulus KVRH
89 GPa
Elastic Anisotropy
2.04
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Sb
Final Energy/Atom
-6.4728 eV
Corrected Energy
-25.8914 eV
-25.8914 eV = -25.8914 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 96138
  • 76406

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)