material

TiCo2Sn

ID:

mp-21467

DOI:

10.17188/1183582


Tags: Cobalt tin titanium (2/1/1)

Material Details

Final Magnetic Moment
2.001 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
-0.384 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
8.38 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 102682 from Topological Materials Database
Topological Classification
TI*
Subclassification
SEBR
* Topological insulator
Split Elementary Band Representations

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]
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.001 296.5
SiC (mp-11714) <0 0 1> <1 1 1> 0.001 256.7
SiC (mp-7631) <0 0 1> <1 1 1> 0.002 256.7
Au (mp-81) <1 0 0> <1 0 0> 0.004 296.5
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.006 192.6
GaAs (mp-2534) <1 0 0> <1 0 0> 0.012 296.5
Ni (mp-23) <1 1 0> <1 1 0> 0.012 52.4
C (mp-66) <1 0 0> <1 0 0> 0.012 333.5
Ni (mp-23) <1 1 1> <1 1 1> 0.012 64.2
C (mp-48) <0 0 1> <1 1 1> 0.034 256.7
AlN (mp-661) <0 0 1> <1 0 0> 0.037 296.5
Ag (mp-124) <1 0 0> <1 0 0> 0.044 296.5
Ge (mp-32) <1 0 0> <1 0 0> 0.055 296.5
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.056 148.2
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.058 256.7
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.059 256.7
Si (mp-149) <1 0 0> <1 0 0> 0.063 148.2
Al (mp-134) <1 0 0> <1 0 0> 0.073 148.2
Al (mp-134) <1 1 0> <1 1 0> 0.078 209.6
GaN (mp-804) <1 0 0> <1 0 0> 0.084 185.3
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.096 296.5
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.098 157.2
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.102 222.3
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.104 209.6
ZnO (mp-2133) <0 0 1> <1 1 0> 0.118 262.0
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.120 157.2
LiF (mp-1138) <1 0 0> <1 0 0> 0.125 148.2
LaF3 (mp-905) <1 0 0> <1 1 1> 0.127 320.9
LiF (mp-1138) <1 1 0> <1 1 0> 0.134 209.6
LiF (mp-1138) <1 1 1> <1 1 1> 0.136 256.7
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.137 256.7
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.147 148.2
BN (mp-984) <0 0 1> <1 0 0> 0.155 259.4
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.157 209.6
Mg (mp-153) <1 1 0> <1 1 0> 0.182 314.4
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.183 259.4
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.191 209.6
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.192 185.3
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.196 259.4
Ni (mp-23) <1 0 0> <1 1 0> 0.197 262.0
WSe2 (mp-1821) <1 1 0> <1 1 1> 0.207 256.7
Mg (mp-153) <1 0 0> <1 0 0> 0.209 185.3
NaCl (mp-22862) <1 0 0> <1 0 0> 0.220 296.5
SiC (mp-11714) <1 0 1> <1 0 0> 0.241 259.4
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.247 74.1
SiC (mp-11714) <1 0 0> <1 0 0> 0.252 185.3
SiC (mp-7631) <1 0 0> <1 0 0> 0.254 185.3
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.264 104.8
KCl (mp-23193) <1 0 0> <1 0 0> 0.289 333.5
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.304 333.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
235 135 135 0 0 0
135 235 135 0 0 0
135 135 235 0 0 0
0 0 0 95 0 0
0 0 0 0 95 0
0 0 0 0 0 95
Compliance Tensor Sij (10-12Pa-1)
7.3 -2.7 -2.7 0 0 0
-2.7 7.3 -2.7 0 0 0
-2.7 -2.7 7.3 0 0 0
0 0 0 10.5 0 0
0 0 0 0 10.5 0
0 0 0 0 0 10.5
Shear Modulus GV
77 GPa
Bulk Modulus KV
168 GPa
Shear Modulus GR
70 GPa
Bulk Modulus KR
168 GPa
Shear Modulus GVRH
74 GPa
Bulk Modulus KVRH
168 GPa
Elastic Anisotropy
0.51
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiIn2Pt (mp-20265) 0.0000 0.000 3
Cd2AgAu (mp-31170) 0.0000 0.000 3
CrGaFe2 (mp-30570) 0.0000 0.087 3
TiAlCo2 (mp-5407) 0.0000 0.000 3
Li2CdSb (mp-16271) 0.0000 0.035 3
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSnAu (mp-7554) 0.0000 0.058 4
VFeCoGe (mp-1063914) 0.0000 0.000 4
LiMgSbPd (mp-10179) 0.0000 0.090 4
LiMgSnPt (mp-11806) 0.0000 0.000 4
Fe3Si (mp-2199) 0.0000 0.000 2
Ni3Sb (mp-10260) 0.0000 0.044 2
Li3Au (mp-11247) 0.0000 0.000 2
Li3Pd (mp-11489) 0.0000 0.000 2
Cu3Sb (mp-2002) 0.0000 0.163 2
Tl (mp-39) 0.0000 0.001 1
W (mp-91) 0.0000 0.000 1
Tm (mp-10661) 0.0000 0.141 1
Ho (mp-7236) 0.0000 0.145 1
Pb (mp-22692) 0.0000 0.048 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 Co Sn_d
Final Energy/Atom
-6.9144 eV
Corrected Energy
-27.6575 eV
Uncorrected energy = -27.6575 eV Corrected energy = -27.6575 eV

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 625291
  • 625286
  • 625285
  • 625282
  • 625289
  • 102683
  • 106498
  • 625292
  • 102682
Submitted by
User remarks:
  • Cobalt 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)