material

Ta3Sn

ID:

mp-30871

DOI:

10.17188/1205224


Tags: Tin tantalum (1/3)

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
-0.034 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
14.55 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
Pm3n [223]
Hall
-P 4n 2 3
Point Group
m3m
Crystal System
cubic

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]
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.000 343.8
WS2 (mp-224) <0 0 1> <1 1 1> 0.000 343.8
InP (mp-20351) <1 0 0> <1 0 0> 0.001 141.8
ZnO (mp-2133) <0 0 1> <1 1 1> 0.002 196.5
BN (mp-984) <0 0 1> <1 1 1> 0.003 49.1
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.006 226.9
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.006 196.5
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.006 160.4
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.006 113.4
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.007 196.5
Mg (mp-153) <0 0 1> <1 1 1> 0.020 343.8
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.023 255.2
SiC (mp-11714) <0 0 1> <1 0 0> 0.029 198.5
SiC (mp-11714) <1 0 0> <1 1 0> 0.031 280.7
SiC (mp-7631) <0 0 1> <1 0 0> 0.032 198.5
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.040 255.2
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.048 196.5
Al (mp-134) <1 1 1> <1 1 1> 0.048 196.5
ZnO (mp-2133) <1 1 0> <1 1 0> 0.055 120.3
TiO2 (mp-390) <1 0 0> <1 1 1> 0.070 147.4
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.072 312.0
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.086 255.2
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.096 40.1
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.098 113.4
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.109 255.2
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.113 312.0
InAs (mp-20305) <1 1 1> <1 1 1> 0.121 196.5
InAs (mp-20305) <1 1 0> <1 1 0> 0.122 160.4
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.124 226.9
Te2Mo (mp-602) <1 0 1> <1 1 0> 0.144 280.7
C (mp-48) <1 1 0> <1 1 0> 0.147 200.5
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.148 196.5
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.149 160.4
Mg (mp-153) <1 0 1> <1 1 0> 0.160 280.7
MgF2 (mp-1249) <1 1 1> <1 1 0> 0.163 120.3
Ni (mp-23) <1 1 1> <1 1 1> 0.172 147.4
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.175 196.5
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.185 320.9
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.193 141.8
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.197 226.9
TePb (mp-19717) <1 1 0> <1 1 0> 0.202 120.3
GaN (mp-804) <1 0 0> <1 0 0> 0.204 85.1
C (mp-66) <1 1 1> <1 1 1> 0.208 196.5
C (mp-66) <1 1 0> <1 1 0> 0.209 160.4
CdS (mp-672) <0 0 1> <1 1 1> 0.212 196.5
C (mp-66) <1 0 0> <1 0 0> 0.213 113.4
GaN (mp-804) <1 0 1> <1 1 1> 0.213 245.6
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.215 56.7
C (mp-48) <0 0 1> <1 0 0> 0.218 141.8
LaF3 (mp-905) <1 1 0> <1 1 0> 0.223 280.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
226 155 155 0 0 0
155 226 155 0 0 0
155 155 226 0 0 0
0 0 0 22 0 0
0 0 0 0 22 0
0 0 0 0 0 22
Compliance Tensor Sij (10-12Pa-1)
9.9 -4 -4 0 0 0
-4 9.9 -4 0 0 0
-4 -4 9.9 0 0 0
0 0 0 45.2 0 0
0 0 0 0 45.2 0
0 0 0 0 0 45.2
Shear Modulus GV
28 GPa
Bulk Modulus KV
179 GPa
Shear Modulus GR
26 GPa
Bulk Modulus KR
179 GPa
Shear Modulus GVRH
27 GPa
Bulk Modulus KVRH
179 GPa
Elastic Anisotropy
0.29
Poisson's Ratio
0.43

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: Sn_d Ta_pv
Final Energy/Atom
-9.9260 eV
Corrected Energy
-79.4078 eV
-79.4078 eV = -79.4078 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 106076

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)