material

NbSn2
ID:

mp-1046
DOI:

10.17188/1187136

Tags: High pressure experimental phase Niobium stannide (1/2) Niobium tin (1/2)

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
-0.129 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
7.98 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 ↑ ↓

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]
Ni (mp-23) <1 1 1> <0 0 1> 0.004 170.8
GaSe (mp-1943) <0 0 1> <0 0 1> 0.006 113.8
Mg (mp-153) <0 0 1> <0 0 1> 0.007 113.8
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.019 341.5
NaCl (mp-22862) <1 0 0> <0 0 1> 0.032 227.7
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.041 113.8
WS2 (mp-224) <0 0 1> <0 0 1> 0.042 113.8
Al (mp-134) <1 1 1> <0 0 1> 0.046 56.9
DyScO3 (mp-31120) <0 0 1> <0 1 1> 0.051 124.4
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.059 227.7
BN (mp-984) <0 0 1> <0 0 1> 0.062 113.8
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.094 56.9
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.095 56.9
LiGaO2 (mp-5854) <0 0 1> <0 1 1> 0.104 248.7
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.107 341.5
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.108 56.9
GdScO3 (mp-5690) <0 0 1> <0 1 0> 0.130 221.2
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.132 227.7
TeO2 (mp-2125) <1 0 0> <0 0 1> 0.132 284.6
ZnO (mp-2133) <0 0 1> <0 0 1> 0.132 56.9
NaCl (mp-22862) <1 1 0> <0 0 1> 0.148 227.7
TbScO3 (mp-31119) <0 0 1> <0 1 1> 0.162 124.4
LiF (mp-1138) <1 1 1> <0 0 1> 0.187 56.9
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.187 227.7
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.192 113.8
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.211 113.8
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.245 284.6
AlN (mp-661) <1 1 0> <0 1 1> 0.255 248.7
WSe2 (mp-1821) <1 1 0> <0 0 1> 0.255 170.8
AlN (mp-661) <1 0 0> <0 0 1> 0.258 284.6
GaAs (mp-2534) <1 0 0> <0 0 1> 0.259 227.7
Al (mp-134) <1 1 0> <0 0 1> 0.274 113.8
TeO2 (mp-2125) <0 0 1> <0 1 0> 0.330 221.2
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.331 227.7
SiC (mp-8062) <1 0 0> <1 0 0> 0.341 192.0
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.355 284.6
NdGaO3 (mp-3196) <0 0 1> <0 1 1> 0.366 124.4
C (mp-66) <1 1 0> <0 0 1> 0.395 284.6
NdGaO3 (mp-3196) <1 0 0> <0 1 0> 0.401 221.2
Ge (mp-32) <1 0 0> <0 0 1> 0.404 227.7
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.405 170.8
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.409 56.9
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.421 113.8
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.424 170.8
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.440 170.8
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.452 341.5
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.475 56.9
Ni (mp-23) <1 1 0> <0 0 1> 0.494 170.8
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.503 170.8
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.516 227.7
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
171 60 70 0 0 0
60 176 49 0 0 0
70 49 161 0 0 0
0 0 0 50 0 0
0 0 0 0 53 0
0 0 0 0 0 35
Compliance Tensor Sij (10-12Pa-1)
7.6 -1.8 -2.7 0 0 0
-1.8 6.6 -1.3 0 0 0
-2.7 -1.3 7.8 0 0 0
0 0 0 19.9 0 0
0 0 0 0 18.7 0
0 0 0 0 0 28.3
Shear Modulus GV
50 GPa
Bulk Modulus KV
96 GPa
Shear Modulus GR
48 GPa
Bulk Modulus KR
96 GPa
Shear Modulus GVRH
49 GPa
Bulk Modulus KVRH
96 GPa
Elastic Anisotropy
0.18
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TiSnSb (mp-7126) 0.2895 0.000 3
Nb4CoP (mp-21447) 0.3352 0.043 3
Nb4SiNi (mp-22396) 0.4154 0.009 3
Ta4FeP (mp-22444) 0.3570 0.039 3
Nb4FeSi (mp-22312) 0.4256 0.044 3
CrSn2 (mp-609) 0.1622 0.147 2
VSn2 (mp-20887) 0.1510 0.000 2
Cr2B (mp-569424) 0.1462 0.000 2
TaSn2 (mp-567982) 0.0918 0.000 2
Mg2Cu (mp-2481) 0.1825 0.000 2
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: Nb_pv Sn_d
Final Energy/Atom
-6.1729 eV
Corrected Energy
-74.0751 eV
-74.0751 eV = -74.0751 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 106552
  • 645495
  • 105229
Submitted by
User remarks:
  • High pressure experimental phase
  • Niobium tin (1/2)

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)