material

Nb3Sn

ID:

mp-1326

DOI:

10.17188/1189484


Tags: Niobium tin (3/1)

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
-0.149 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
8.69 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]
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.001 197.2
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.001 197.2
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.001 161.0
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.001 113.8
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.002 227.7
BN (mp-984) <0 0 1> <1 1 1> 0.004 49.3
InP (mp-20351) <1 0 0> <1 0 0> 0.007 142.3
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.010 197.2
Al (mp-134) <1 1 1> <1 1 1> 0.010 197.2
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.011 256.1
SiC (mp-11714) <1 0 0> <1 1 0> 0.011 281.7
WS2 (mp-224) <0 0 1> <1 1 1> 0.012 345.0
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.012 345.0
SiC (mp-7631) <0 0 1> <1 0 0> 0.031 199.2
SiC (mp-11714) <0 0 1> <1 0 0> 0.033 199.2
ZnO (mp-2133) <1 1 0> <1 1 0> 0.038 120.7
InAs (mp-20305) <1 1 1> <1 1 1> 0.051 197.2
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.052 113.8
InAs (mp-20305) <1 1 0> <1 1 0> 0.053 161.0
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.053 227.7
TiO2 (mp-390) <1 0 0> <1 1 1> 0.056 147.9
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.058 256.1
Mg (mp-153) <0 0 1> <1 1 1> 0.062 345.0
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.068 313.0
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.068 197.2
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.070 161.0
Ni (mp-23) <1 1 1> <1 1 1> 0.084 147.9
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.085 241.5
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.085 197.2
TePb (mp-19717) <1 1 0> <1 1 0> 0.107 120.7
C (mp-66) <1 1 1> <1 1 1> 0.108 197.2
CdS (mp-672) <0 0 1> <1 1 1> 0.111 197.2
C (mp-66) <1 1 0> <1 1 0> 0.112 161.0
C (mp-66) <1 0 0> <1 0 0> 0.113 113.8
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.122 40.2
SiC (mp-8062) <1 1 0> <1 1 0> 0.129 80.5
SiC (mp-7631) <1 1 0> <1 1 0> 0.133 80.5
SiC (mp-11714) <1 1 0> <1 1 0> 0.137 161.0
Mg (mp-153) <1 0 1> <1 1 0> 0.137 281.7
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.147 256.1
NaCl (mp-22862) <1 0 0> <1 0 0> 0.151 256.1
GaN (mp-804) <1 0 1> <1 1 1> 0.153 246.5
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.156 256.1
GaN (mp-804) <0 0 1> <1 1 1> 0.163 345.0
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.165 313.0
MgF2 (mp-1249) <1 1 1> <1 1 0> 0.179 120.7
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.182 142.3
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.183 142.3
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.183 227.7
PbS (mp-21276) <1 0 0> <1 0 0> 0.184 142.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
213 141 141 0 0 0
141 213 141 0 0 0
141 141 213 0 0 0
0 0 0 24 0 0
0 0 0 0 24 0
0 0 0 0 0 24
Compliance Tensor Sij (10-12Pa-1)
10 -4 -4 0 0 0
-4 10 -4 0 0 0
-4 -4 10 0 0 0
0 0 0 40.9 0 0
0 0 0 0 40.9 0
0 0 0 0 0 40.9
Shear Modulus GV
29 GPa
Bulk Modulus KV
165 GPa
Shear Modulus GR
28 GPa
Bulk Modulus KR
165 GPa
Shear Modulus GVRH
28 GPa
Bulk Modulus KVRH
165 GPa
Elastic Anisotropy
0.17
Poisson's Ratio
0.42

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: Nb_pv Sn_d
Final Energy/Atom
-8.7382 eV
Corrected Energy
-69.9060 eV
-69.9060 eV = -69.9060 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 105230
  • 105231
  • 150878
  • 645473
  • 645474
  • 645477
  • 645479
  • 645480
  • 645481
  • 645482
  • 645483
  • 645484
  • 645485
  • 645486
  • 645487
  • 645488
  • 645489
  • 645493
  • 645496
  • 645498
  • 645500
  • 645502
  • 645503

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)