material

Ti5Sb3

ID:

mp-22033

DOI:

10.17188/1197303


Tags: Titanium antimonide (5/3) Antimony titanium (3/5)

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
-0.493 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
6.53 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]
Ag (mp-124) <1 1 0> <0 1 0> 0.000 73.5
LaAlO3 (mp-2920) <1 0 0> <0 1 1> 0.001 285.1
Au (mp-81) <1 0 0> <1 0 1> 0.008 104.4
GaN (mp-804) <0 0 1> <0 0 1> 0.010 241.2
PbSe (mp-2201) <1 1 0> <0 1 0> 0.016 220.4
Au (mp-81) <1 1 0> <0 1 0> 0.017 73.5
LaF3 (mp-905) <0 0 1> <0 0 1> 0.026 180.9
Al2O3 (mp-1143) <1 0 0> <0 1 1> 0.032 190.1
Ag (mp-124) <1 0 0> <1 0 1> 0.032 104.4
Cu (mp-30) <1 1 0> <0 1 0> 0.035 73.5
GaSe (mp-1943) <0 0 1> <0 0 1> 0.035 241.2
SiC (mp-11714) <1 0 0> <0 1 0> 0.036 220.4
GaSb (mp-1156) <1 1 0> <0 1 0> 0.036 220.4
GaTe (mp-542812) <1 0 1> <0 1 0> 0.036 293.8
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.042 241.2
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.042 241.2
TbScO3 (mp-31119) <1 1 1> <0 1 1> 0.053 285.1
GaTe (mp-542812) <1 0 0> <0 0 1> 0.058 180.9
CdSe (mp-2691) <1 1 0> <0 1 0> 0.059 220.4
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.066 60.3
MgF2 (mp-1249) <1 1 0> <0 1 1> 0.068 285.1
GaTe (mp-542812) <0 0 1> <0 0 1> 0.081 301.6
GaN (mp-804) <1 0 0> <1 1 1> 0.084 255.4
DyScO3 (mp-31120) <1 1 1> <0 1 1> 0.095 285.1
C (mp-66) <1 0 0> <0 0 1> 0.102 180.9
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.104 112.5
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.111 301.6
Cu (mp-30) <1 0 0> <0 0 1> 0.122 180.9
BaF2 (mp-1029) <1 1 0> <0 1 0> 0.123 220.4
Te2Mo (mp-602) <1 0 0> <0 1 0> 0.123 220.4
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.130 85.3
Te2Mo (mp-602) <0 0 1> <0 1 0> 0.137 220.4
Te2W (mp-22693) <1 1 0> <0 1 0> 0.147 220.4
ZrO2 (mp-2858) <0 1 0> <0 1 0> 0.148 220.4
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.150 301.6
SiC (mp-8062) <1 1 0> <0 1 0> 0.162 220.4
CdS (mp-672) <1 0 0> <1 1 1> 0.177 255.4
C (mp-66) <1 1 0> <0 1 0> 0.178 73.5
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.193 241.2
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.196 180.9
CdS (mp-672) <0 0 1> <0 0 1> 0.209 60.3
TeO2 (mp-2125) <0 1 0> <1 0 1> 0.210 208.9
AlN (mp-661) <0 0 1> <0 1 0> 0.218 293.8
CdS (mp-672) <1 1 0> <0 1 0> 0.223 146.9
Mg (mp-153) <1 1 0> <0 1 1> 0.224 285.1
ZnTe (mp-2176) <1 1 0> <0 1 0> 0.227 220.4
AlN (mp-661) <1 1 0> <0 1 0> 0.230 220.4
MgO (mp-1265) <1 0 0> <0 0 1> 0.233 180.9
GaTe (mp-542812) <1 0 -1> <0 0 1> 0.237 301.6
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.246 301.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
177 87 97 0 0 0
87 180 64 0 0 0
97 64 153 0 0 0
0 0 0 56 0 0
0 0 0 0 38 0
0 0 0 0 0 56
Compliance Tensor Sij (10-12Pa-1)
9.9 -3 -5 0 0 0
-3 7.5 -1.2 0 0 0
-5 -1.2 10.3 0 0 0
0 0 0 17.9 0 0
0 0 0 0 26.7 0
0 0 0 0 0 17.9
Shear Modulus GV
47 GPa
Bulk Modulus KV
112 GPa
Shear Modulus GR
45 GPa
Bulk Modulus KR
110 GPa
Shear Modulus GVRH
46 GPa
Bulk Modulus KVRH
111 GPa
Elastic Anisotropy
0.29
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
8
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Sb
Final Energy/Atom
-6.9756 eV
Corrected Energy
-223.2183 eV
-223.2183 eV = -223.2183 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 1345
  • 41815

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)