material

TaSn2

ID:

mp-567982

DOI:

10.17188/1274163


Tags: Tin tantalum (2/1)

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
Non-magnetic
Formation Energy / Atom
-0.019 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
10.17 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
Fddd [70]
Hall
F 2 2 1d
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]
Al (mp-134) <1 1 1> <0 0 1> 0.001 56.5
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.008 56.5
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.010 338.7
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.013 338.7
C (mp-48) <0 0 1> <0 0 1> 0.014 169.4
ZnO (mp-2133) <0 0 1> <0 0 1> 0.017 56.5
GaSe (mp-1943) <0 0 1> <0 0 1> 0.033 112.9
Ni (mp-23) <1 1 1> <0 0 1> 0.042 169.4
NaCl (mp-22862) <1 0 0> <0 0 1> 0.047 225.8
TeO2 (mp-2125) <1 0 0> <0 0 1> 0.066 282.3
DyScO3 (mp-31120) <0 0 1> <0 1 1> 0.098 124.1
Mg (mp-153) <0 0 1> <0 0 1> 0.103 112.9
LiF (mp-1138) <1 1 0> <0 0 1> 0.159 282.3
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.168 169.4
LiGaO2 (mp-5854) <0 0 1> <0 1 1> 0.183 248.1
SiC (mp-8062) <1 0 0> <1 0 0> 0.197 191.6
GdScO3 (mp-5690) <0 0 1> <0 1 0> 0.209 220.9
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.227 338.7
TbScO3 (mp-31119) <0 0 1> <0 1 1> 0.238 124.1
NdGaO3 (mp-3196) <0 0 1> <0 1 1> 0.239 124.1
AlN (mp-661) <1 1 0> <0 1 1> 0.240 248.1
AlN (mp-661) <1 0 0> <0 0 1> 0.249 282.3
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.251 225.8
NdGaO3 (mp-3196) <1 0 0> <0 1 0> 0.254 220.9
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.296 56.5
TeO2 (mp-2125) <0 0 1> <0 1 0> 0.333 220.9
NaCl (mp-22862) <1 1 0> <0 0 1> 0.339 225.8
TiO2 (mp-390) <1 0 0> <0 0 1> 0.363 112.9
ZnO (mp-2133) <1 1 0> <0 0 1> 0.384 338.7
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.386 282.3
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.387 225.8
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.418 56.5
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.424 282.3
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.434 112.9
LiF (mp-1138) <1 1 1> <0 0 1> 0.476 56.5
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.480 338.7
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.484 225.8
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.517 112.9
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.518 56.5
GaN (mp-804) <1 1 1> <0 1 1> 0.534 124.1
ZnO (mp-2133) <1 1 1> <0 1 1> 0.571 124.1
TeO2 (mp-2125) <0 1 0> <0 0 1> 0.582 282.3
Al (mp-134) <1 1 0> <0 0 1> 0.585 112.9
WSe2 (mp-1821) <1 1 0> <0 0 1> 0.598 169.4
GaAs (mp-2534) <1 0 0> <0 0 1> 0.603 225.8
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.631 338.7
C (mp-66) <1 1 0> <0 0 1> 0.697 282.3
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.701 282.3
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.707 225.8
LiF (mp-1138) <1 0 0> <0 0 1> 0.744 169.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
182 68 78 0 0 0
68 183 57 0 0 0
78 57 161 0 0 0
0 0 0 55 0 0
0 0 0 0 60 0
0 0 0 0 0 35
Compliance Tensor Sij (10-12Pa-1)
7.4 -1.8 -2.9 0 0 0
-1.8 6.6 -1.5 0 0 0
-2.9 -1.5 8.2 0 0 0
0 0 0 18.2 0 0
0 0 0 0 16.6 0
0 0 0 0 0 28.2
Shear Modulus GV
52 GPa
Bulk Modulus KV
104 GPa
Shear Modulus GR
50 GPa
Bulk Modulus KR
103 GPa
Shear Modulus GVRH
51 GPa
Bulk Modulus KVRH
103 GPa
Elastic Anisotropy
0.22
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
66
U Values
--
Pseudopotentials
VASP PAW: Ta_pv Sn_d
Final Energy/Atom
-6.6429 eV
Corrected Energy
-79.7153 eV
-79.7153 eV = -79.7153 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 106077

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)