material

Ti3Sb

ID:

mp-1412

DOI:

10.17188/1190175


Tags: Titanium antimonide (3/1) Titanium antimonide (3/1) - alpha Antimony titanium (1/3)

Material Details

Final Magnetic Moment
0.286 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
-0.378 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
6.20 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
Pm3n [223]
Hall
-P 4n 2 3
Point Group
m3m
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]
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.001 330.0
AlN (mp-661) <0 0 1> <1 1 1> 0.002 330.0
KCl (mp-23193) <1 1 0> <1 1 0> 0.002 115.5
MgO (mp-1265) <1 1 0> <1 1 0> 0.002 77.0
C (mp-48) <1 0 1> <1 0 0> 0.003 299.4
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.004 217.8
C (mp-66) <1 1 0> <1 1 0> 0.005 308.0
WS2 (mp-224) <0 0 1> <1 1 1> 0.005 141.4
C (mp-66) <1 0 0> <1 0 0> 0.005 217.8
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.005 141.4
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.010 245.0
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.018 27.2
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.021 217.8
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.023 308.0
C (mp-48) <0 0 1> <1 1 1> 0.027 47.1
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.030 346.5
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.031 108.9
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.032 245.0
Mg (mp-153) <1 1 0> <1 1 0> 0.034 115.5
Mg (mp-153) <0 0 1> <1 1 1> 0.034 141.4
PbS (mp-21276) <1 1 1> <1 1 1> 0.034 188.6
PbS (mp-21276) <1 1 0> <1 1 0> 0.036 154.0
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.044 141.4
ZnO (mp-2133) <1 0 1> <1 0 0> 0.046 299.4
CsI (mp-614603) <1 0 0> <1 0 0> 0.055 245.0
CdTe (mp-406) <1 0 0> <1 0 0> 0.062 217.8
KCl (mp-23193) <1 0 0> <1 1 1> 0.067 330.0
GaP (mp-2490) <1 1 0> <1 1 0> 0.070 346.5
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.073 190.6
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.076 141.4
GaP (mp-2490) <1 0 0> <1 0 0> 0.077 245.0
TePb (mp-19717) <1 0 0> <1 0 0> 0.079 217.8
InSb (mp-20012) <1 0 0> <1 0 0> 0.081 217.8
GaN (mp-804) <1 1 0> <1 1 0> 0.084 115.5
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.087 190.6
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.106 38.5
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.107 108.9
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.116 245.0
YAlO3 (mp-3792) <1 0 1> <1 1 0> 0.117 346.5
Mg (mp-153) <1 1 1> <1 0 0> 0.118 245.0
GaN (mp-804) <0 0 1> <1 1 1> 0.122 141.4
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.136 192.5
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.138 136.1
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.145 27.2
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.147 154.0
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.172 346.5
BN (mp-984) <0 0 1> <1 0 0> 0.176 299.4
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.177 269.5
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.181 190.6
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.183 346.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
202 79 79 0 0 0
79 202 79 0 0 0
79 79 202 0 0 0
0 0 0 12 0 0
0 0 0 0 12 0
0 0 0 0 0 12
Compliance Tensor Sij (10-12Pa-1)
6.4 -1.8 -1.8 0 0 0
-1.8 6.4 -1.8 0 0 0
-1.8 -1.8 6.4 0 0 0
0 0 0 80.7 0 0
0 0 0 0 80.7 0
0 0 0 0 0 80.7
Shear Modulus GV
32 GPa
Bulk Modulus KV
120 GPa
Shear Modulus GR
18 GPa
Bulk Modulus KR
120 GPa
Shear Modulus GVRH
25 GPa
Bulk Modulus KVRH
120 GPa
Elastic Anisotropy
3.78
Poisson's Ratio
0.40

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Sb
Final Energy/Atom
-7.3326 eV
Corrected Energy
-58.6606 eV
-58.6606 eV = -58.6606 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 651683
  • 651684
  • 651685
  • 96137
  • 657034
  • 106035
  • 43356

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)