material

V3Sn

ID:

mp-22211

DOI:

10.17188/1197427


Tags: Tin vanadium (1/3) High pressure experimental phase

Material Details

Final Magnetic Moment
-0.018 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
-0.022 eV

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

Energy Above Hull / Atom
0.041 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
7.21 g/cm3

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

Decomposes To
V3Sn
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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
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 ↑ ↓

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 331.8
AlN (mp-661) <0 0 1> <0 0 1> 110.6
AlN (mp-661) <1 0 0> <1 0 0> 179.0
AlN (mp-661) <1 0 1> <1 0 0> 230.2
AlN (mp-661) <1 1 0> <1 1 1> 52.2
AlN (mp-661) <1 1 1> <1 1 1> 261.1
CeO2 (mp-20194) <1 0 0> <1 0 0> 332.5
CeO2 (mp-20194) <1 1 0> <1 0 0> 306.9
CeO2 (mp-20194) <1 1 1> <1 0 1> 263.7
GaAs (mp-2534) <1 0 0> <1 0 0> 127.9
GaAs (mp-2534) <1 1 0> <1 0 0> 179.0
BaF2 (mp-1029) <1 0 0> <1 0 0> 204.6
BaF2 (mp-1029) <1 1 1> <0 0 1> 193.6
GaN (mp-804) <0 0 1> <0 0 1> 27.7
GaN (mp-804) <1 0 0> <1 0 0> 230.2
GaN (mp-804) <1 0 1> <0 0 1> 304.2
GaN (mp-804) <1 1 0> <1 0 1> 150.7
GaN (mp-804) <1 1 1> <1 1 1> 261.1
SiO2 (mp-6930) <0 0 1> <0 0 1> 83.0
SiO2 (mp-6930) <1 0 0> <1 0 0> 204.6
SiO2 (mp-6930) <1 0 1> <0 0 1> 138.3
SiO2 (mp-6930) <1 1 0> <1 0 1> 150.7
KCl (mp-23193) <1 0 0> <1 0 0> 204.6
KCl (mp-23193) <1 1 0> <1 1 0> 177.2
DyScO3 (mp-31120) <0 0 1> <1 0 1> 150.7
DyScO3 (mp-31120) <0 1 0> <1 1 1> 261.1
DyScO3 (mp-31120) <0 1 1> <1 1 0> 265.8
DyScO3 (mp-31120) <1 0 0> <1 0 0> 179.0
DyScO3 (mp-31120) <1 0 1> <0 0 1> 55.3
DyScO3 (mp-31120) <1 1 1> <1 0 0> 204.6
InAs (mp-20305) <1 1 1> <0 0 1> 193.6
ZnSe (mp-1190) <1 0 0> <1 0 0> 127.9
ZnSe (mp-1190) <1 1 0> <1 0 0> 179.0
KTaO3 (mp-3614) <1 0 0> <0 0 1> 83.0
KTaO3 (mp-3614) <1 1 0> <0 0 1> 110.6
KTaO3 (mp-3614) <1 1 1> <0 0 1> 27.7
CdS (mp-672) <0 0 1> <0 0 1> 110.6
CdS (mp-672) <1 0 0> <1 0 0> 230.2
LiF (mp-1138) <1 0 0> <0 0 1> 83.0
LiF (mp-1138) <1 1 0> <0 0 1> 165.9
LiF (mp-1138) <1 1 1> <0 0 1> 27.7
Te2W (mp-22693) <0 0 1> <1 0 0> 153.4
Te2W (mp-22693) <0 1 0> <1 0 0> 332.5
Te2W (mp-22693) <1 1 1> <1 0 0> 230.2
YVO4 (mp-19133) <1 0 0> <1 1 1> 313.3
YVO4 (mp-19133) <1 0 1> <1 1 1> 208.9
YVO4 (mp-19133) <1 1 0> <1 0 0> 332.5
TePb (mp-19717) <1 0 0> <1 0 0> 204.6
TePb (mp-19717) <1 1 0> <1 1 0> 177.2
Te2Mo (mp-602) <0 0 1> <1 1 1> 261.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
-52 360 91 0 0 0
360 -52 91 0 0 0
91 91 265 0 0 0
0 0 0 -25 0 0
0 0 0 0 -25 0
0 0 0 0 0 -206
Compliance Tensor Sij (10-12Pa-1)
0.8 3.3 -1.4 0 0 0
3.3 0.8 -1.4 0 0 0
-1.4 -1.4 4.7 0 0 0
0 0 0 -40 0 0
0 0 0 0 -40 0
0 0 0 0 0 -4.9
Shear Modulus GV
-77 GPa
Bulk Modulus KV
138 GPa
Shear Modulus GR
-65 GPa
Bulk Modulus KR
137 GPa
Shear Modulus GVRH
-71 GPa
Bulk Modulus KVRH
138 GPa
Elastic Anisotropy
0.90
Poisson's Ratio
0.81

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
KMg6Mo (mp-1021424) 0.2467 0.374 3
RbMg6W (mp-1098293) 0.2114 0.540 3
RbMg6W (mp-1017202) 0.2109 0.536 3
RbMg6Mo (mp-1017158) 0.2154 0.451 3
RbMg6Mo (mp-1100148) 0.2099 0.453 3
V3Cd (mp-983607) 0.0892 0.334 2
Li3Dy (mp-977188) 0.1013 0.210 2
YbGe3 (mp-972063) 0.1350 0.040 2
Fe3Sn (mp-1080038) 0.0888 0.034 2
Fe3Sn (mp-20883) 0.1140 0.040 2
Tl (mp-972351) 0.6941 0.015 1
Mn (mp-542909) 0.6449 0.052 1
Hg (mp-569360) 0.6989 0.002 1
W (mp-1065340) 0.5889 0.500 1
Cs (mp-1012110) 0.6364 0.010 1
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: V_pv Sn_d
Final Energy/Atom
-7.8394 eV
Corrected Energy
-62.7154 eV
-62.7154 eV = -62.7154 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 106099
  • 106098
Submitted by
User remarks:
  • Tin vanadium (1/3)
  • High pressure experimental phase

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)