material

Ti3Sb

ID:

mp-569837

DOI:

10.17188/1275289


Tags: Titanium antimonide (3/1) - beta

Material Details

Final Magnetic Moment
1.475 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-0.322 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.056 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
6.00 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Ti3Sb
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
I4/mcm [140]
Hall
-I 4 2c
Point Group
4/mmm
Crystal System
tetragonal

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]
Mg (mp-153) <1 0 0> <1 0 0> 0.014 166.6
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.021 111.9
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.029 222.1
Ni (mp-23) <1 0 0> <1 0 0> 0.029 111.1
Ni (mp-23) <1 1 0> <1 1 0> 0.030 157.1
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.035 166.6
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.036 55.5
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.047 78.5
GaN (mp-804) <1 1 0> <1 1 0> 0.071 235.6
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.073 111.1
LiTaO3 (mp-3666) <0 0 1> <1 1 0> 0.080 235.6
LiNbO3 (mp-3731) <0 0 1> <1 1 0> 0.085 235.6
InSb (mp-20012) <1 0 0> <1 0 0> 0.094 222.1
CdTe (mp-406) <1 0 0> <1 0 0> 0.113 222.1
Ag (mp-124) <1 0 0> <1 0 0> 0.147 222.1
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.190 55.5
ZnO (mp-2133) <1 0 0> <1 1 0> 0.200 157.1
GaN (mp-804) <1 0 0> <1 0 0> 0.219 166.6
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.235 277.7
Au (mp-81) <1 0 0> <1 0 0> 0.268 222.1
KCl (mp-23193) <1 1 0> <1 1 0> 0.272 235.6
CdS (mp-672) <1 0 0> <1 1 0> 0.279 314.1
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.286 222.1
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.297 222.1
TiO2 (mp-390) <1 0 1> <1 0 0> 0.334 277.7
Mg (mp-153) <1 1 0> <1 1 0> 0.353 235.6
CdS (mp-672) <0 0 1> <1 0 0> 0.359 277.7
InP (mp-20351) <1 0 0> <1 0 0> 0.388 277.7
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.406 55.5
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.416 222.1
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.417 222.1
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.422 222.1
MgO (mp-1265) <1 1 1> <1 0 1> 0.426 124.9
CdWO4 (mp-19387) <1 0 0> <1 0 1> 0.428 124.9
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.436 111.1
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.437 157.1
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.443 333.2
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.446 333.2
ZnO (mp-2133) <1 0 1> <1 0 0> 0.451 277.7
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.457 277.7
LiF (mp-1138) <1 0 0> <1 0 0> 0.462 222.1
SiC (mp-7631) <1 0 0> <1 1 0> 0.471 235.6
Ga2O3 (mp-886) <1 0 1> <1 1 0> 0.492 235.6
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.497 314.1
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.499 277.7
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.526 111.1
LaF3 (mp-905) <0 0 1> <1 0 0> 0.534 277.7
ZnO (mp-2133) <1 1 0> <1 1 0> 0.548 235.6
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.551 277.7
PbS (mp-21276) <1 1 0> <1 1 0> 0.560 157.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
198 54 54 0 0 -0
54 212 76 0 0 0
54 76 212 0 0 0
0 0 0 75 0 0
0 0 0 0 37 0
-0 0 0 0 0 37
Compliance Tensor Sij (10-12Pa-1)
5.6 -1 -1 0 0 0
-1 5.6 -1.7 0 0 0
-1 -1.7 5.6 0 0 0
0 0 0 13.4 0 0
0 0 0 0 27.1 0
0 0 0 0 0 27.1
Shear Modulus GV
59 GPa
Bulk Modulus KV
110 GPa
Shear Modulus GR
53 GPa
Bulk Modulus KR
109 GPa
Shear Modulus GVRH
56 GPa
Bulk Modulus KVRH
109 GPa
Elastic Anisotropy
0.61
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
26
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Sb
Final Energy/Atom
-7.2766 eV
Corrected Energy
-116.4261 eV
-116.4261 eV = -116.4261 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 43355

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)