material

TiCuSn

ID:

mp-19983

DOI:

10.17188/1195161


Tags: Titanium copper stannide (1/1/1)

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
Unknown
Formation Energy / Atom
-0.222 eV

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

Energy Above Hull / Atom
0.010 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
7.49 g/cm3

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

Decomposes To
Cu + Ti2Sn3 + Ti6Sn5
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
P63mc [186]
Hall
P 6c 2c
Point Group
6mm
Crystal System
hexagonal

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]
Ga2O3 (mp-886) <0 1 0> <1 0 0> 0.005 213.4
GaSe (mp-1943) <0 0 1> <0 0 1> 0.015 50.7
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.017 133.4
Cu (mp-30) <1 0 0> <1 1 1> 0.018 196.8
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.021 92.4
Cu (mp-30) <1 1 1> <0 0 1> 0.021 67.6
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.030 202.8
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.031 321.1
CdS (mp-672) <1 0 0> <1 0 0> 0.032 346.8
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.033 186.7
PbSe (mp-2201) <1 1 1> <0 0 1> 0.035 67.6
TiO2 (mp-390) <1 0 0> <1 1 1> 0.042 147.6
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.044 67.6
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.045 67.6
SiO2 (mp-6930) <1 0 1> <1 1 1> 0.050 246.0
ZnO (mp-2133) <1 1 1> <0 0 1> 0.051 253.5
LaF3 (mp-905) <0 0 1> <0 0 1> 0.060 321.1
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.063 253.5
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.065 354.9
GaSb (mp-1156) <1 1 1> <0 0 1> 0.066 67.6
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.067 253.5
InSb (mp-20012) <1 0 0> <0 0 1> 0.083 354.9
CaCO3 (mp-3953) <1 0 1> <0 0 1> 0.084 270.4
CdSe (mp-2691) <1 1 1> <0 0 1> 0.098 67.6
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.099 320.1
MgF2 (mp-1249) <1 0 0> <1 0 1> 0.099 157.9
Te2Mo (mp-602) <1 0 0> <1 0 1> 0.100 221.1
CdTe (mp-406) <1 0 0> <0 0 1> 0.101 354.9
ZrO2 (mp-2858) <1 0 1> <1 0 1> 0.101 347.4
Cu (mp-30) <1 1 0> <1 0 1> 0.102 221.1
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.102 67.6
CdS (mp-672) <1 1 1> <1 0 1> 0.104 157.9
SiC (mp-11714) <1 1 1> <1 0 1> 0.107 221.1
WS2 (mp-224) <1 0 0> <1 0 1> 0.108 315.8
Te2W (mp-22693) <1 1 0> <1 0 1> 0.116 221.1
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.117 321.1
DyScO3 (mp-31120) <1 1 1> <1 0 1> 0.120 284.2
SiC (mp-8062) <1 0 0> <1 0 0> 0.120 133.4
MgO (mp-1265) <1 1 1> <1 0 0> 0.121 186.7
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.122 320.1
InP (mp-20351) <1 0 0> <1 0 0> 0.128 106.7
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.137 320.1
DyScO3 (mp-31120) <0 1 0> <1 0 1> 0.138 347.4
CeO2 (mp-20194) <1 0 0> <1 1 1> 0.139 147.6
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.145 253.5
Ag (mp-124) <1 1 1> <0 0 1> 0.147 118.3
Si (mp-149) <1 0 0> <1 1 1> 0.148 147.6
C (mp-48) <0 0 1> <0 0 1> 0.149 67.6
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.156 184.8
Fe2O3 (mp-24972) <1 1 1> <1 0 1> 0.156 126.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
201 97 70 -0 -0 0
97 201 70 0 -0 0
70 70 109 0 0 0
0 0 0 63 0 0
0 0 0 0 63 0
0 0 0 0 -0 52
Compliance Tensor Sij (10-12Pa-1)
7.2 -2.4 -3.1 0 0 0
-2.4 7.2 -3.1 0 0 0
-3.1 -3.1 13.2 0 0 0
0 0 0 16 0 0
0 0 0 0 16 0
0 0 0 0 0 19.2
Shear Modulus GV
54 GPa
Bulk Modulus KV
110 GPa
Shear Modulus GR
50 GPa
Bulk Modulus KR
96 GPa
Shear Modulus GVRH
52 GPa
Bulk Modulus KVRH
103 GPa
Elastic Anisotropy
0.48
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Cu_pv Sn_d
Final Energy/Atom
-5.5572 eV
Corrected Energy
-33.3429 eV
-33.3429 eV = -33.3429 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 54657

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)