material

TiFe2Sn
ID:

mp-19963
DOI:

10.17188/1195147

Tags: Iron tin titanium (2/1/1) Iron titanium stannide (2/1/1)

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
NM
Formation Energy / Atom
-0.274 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
8.37 g/cm3

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

Decomposes To
Stable
Band Gap
0.047 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 103641 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD†
Crossing Type
Point
* Semimetal
† Enforced Semimetal with Fermi point Degeneracy

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • 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]
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.000 146.2
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.000 206.7
C (mp-48) <0 0 1> <1 1 1> 0.000 63.3
ZnO (mp-2133) <0 0 1> <1 1 1> 0.001 253.2
NaCl (mp-22862) <1 0 0> <1 0 0> 0.007 292.3
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.012 73.1
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.012 103.4
Al (mp-134) <1 0 0> <1 0 0> 0.018 146.2
Al (mp-134) <1 1 0> <1 1 0> 0.018 206.7
Al (mp-134) <1 1 1> <1 1 1> 0.019 253.2
KCl (mp-23193) <1 0 0> <1 0 0> 0.024 328.9
ZnO (mp-2133) <1 0 1> <1 0 0> 0.035 219.3
Ag (mp-124) <1 0 0> <1 0 0> 0.041 292.3
Ni (mp-23) <1 0 0> <1 1 0> 0.047 258.4
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.057 155.0
MgO (mp-1265) <1 0 0> <1 0 0> 0.065 36.5
MgO (mp-1265) <1 1 0> <1 1 0> 0.066 51.7
TiO2 (mp-390) <0 0 1> <1 0 0> 0.074 73.1
GaN (mp-804) <0 0 1> <1 1 1> 0.079 63.3
C (mp-66) <1 1 0> <1 1 0> 0.080 310.1
SiC (mp-7631) <0 0 1> <1 0 0> 0.091 292.3
SiC (mp-11714) <0 0 1> <1 0 0> 0.098 292.3
Ni (mp-23) <1 1 0> <1 1 0> 0.100 51.7
Ni (mp-23) <1 1 1> <1 1 1> 0.100 63.3
Au (mp-81) <1 0 0> <1 0 0> 0.130 292.3
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.155 155.0
PbS (mp-21276) <1 0 0> <1 0 0> 0.176 36.5
PbS (mp-21276) <1 1 0> <1 1 0> 0.177 51.7
PbS (mp-21276) <1 1 1> <1 1 1> 0.177 63.3
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.178 146.2
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.197 310.1
ZnO (mp-2133) <1 0 0> <1 1 1> 0.210 316.5
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.214 292.3
Cu (mp-30) <1 1 0> <1 1 0> 0.232 206.7
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.248 155.0
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.254 189.9
AlN (mp-661) <0 0 1> <1 0 0> 0.257 292.3
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.279 219.3
C (mp-48) <1 1 0> <1 0 0> 0.281 328.9
GaAs (mp-2534) <1 0 0> <1 0 0> 0.300 292.3
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.319 292.3
Mg (mp-153) <1 0 0> <1 0 0> 0.350 182.7
MgO (mp-1265) <1 1 1> <1 0 0> 0.364 255.8
GaN (mp-804) <1 0 0> <1 0 0> 0.378 182.7
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.386 292.3
LaF3 (mp-905) <1 0 0> <1 1 1> 0.395 316.5
C (mp-48) <1 0 1> <1 0 0> 0.444 219.3
Ge (mp-32) <1 0 0> <1 0 0> 0.468 292.3
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.473 146.2
SiO2 (mp-6930) <1 0 1> <1 1 1> 0.475 316.5
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
318 113 113 0 0 0
113 318 113 0 0 0
113 113 318 0 0 0
0 0 0 108 0 0
0 0 0 0 108 0
0 0 0 0 0 108
Compliance Tensor Sij (10-12Pa-1)
3.9 -1 -1 0 0 0
-1 3.9 -1 0 0 0
-1 -1 3.9 0 0 0
0 0 0 9.3 0 0
0 0 0 0 9.3 0
0 0 0 0 0 9.3
Shear Modulus GV
106 GPa
Bulk Modulus KV
181 GPa
Shear Modulus GR
106 GPa
Bulk Modulus KR
181 GPa
Shear Modulus GVRH
106 GPa
Bulk Modulus KVRH
181 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.26

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiAg2Ge (mp-9472) 0.0000 0.005 3
ZrInNi2 (mp-20744) 0.0000 0.000 3
CuNi2Sn (mp-30592) 0.0000 0.044 3
TbSnPd2 (mp-5385) 0.0000 0.000 3
MnCo2Sb (mp-5396) 0.0000 0.000 3
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSnAu (mp-7554) 0.0000 0.088 4
VFeCoGe (mp-1063914) 0.0000 0.000 4
LiMgSbPd (mp-10179) 0.0000 0.096 4
LiMgSnPt (mp-11806) 0.0000 0.000 4
Mn3Si (mp-20211) 0.0000 0.000 2
NaIn (mp-20628) 0.0000 0.000 2
NdMg3 (mp-1787) 0.0000 0.000 2
AlFe3 (mp-2018) 0.0000 0.004 2
K3Sb (mp-10159) 0.0000 0.028 2
Sr (mp-95) 0.0000 0.013 1
Yb (mp-71) 0.0000 0.017 1
Fe (mp-13) 0.0000 0.000 1
Nb (mp-75) 0.0000 0.000 1
Li (mp-135) 0.0000 0.005 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Fe_pv Sn_d
Final Energy/Atom
-7.4808 eV
Corrected Energy
-29.9234 eV
Uncorrected energy = -29.9234 eV Corrected energy = -29.9234 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 633766
  • 186058
  • 103642
  • 103641
Submitted by
User remarks:
  • Iron tin titanium (2/1/1)

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)