material

Y5Sn3

ID:

mp-567412

DOI:

10.17188/1273858


Tags: Tin yttrium (3/5) Yttrium stannide (5/3)

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
Non-magnetic
Formation Energy / Atom
-0.768 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
5.78 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
P63/mcm [193]
Hall
-P 6c 2
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 ↑ ↓

  • 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]
Ag (mp-124) <1 1 1> <0 0 1> 0.001 209.7
GaP (mp-2490) <1 1 1> <0 0 1> 0.003 209.7
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.023 209.7
Au (mp-81) <1 1 1> <0 0 1> 0.030 209.7
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.030 209.7
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.034 279.6
GaN (mp-804) <0 0 1> <0 0 1> 0.035 279.6
SiC (mp-11714) <1 1 1> <1 0 1> 0.051 274.7
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.055 69.9
Ni (mp-23) <1 1 1> <0 0 1> 0.062 279.6
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.081 102.4
MgO (mp-1265) <1 1 1> <0 0 1> 0.083 279.6
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.085 59.1
SiC (mp-11714) <0 0 1> <1 1 1> 0.086 124.0
GaSe (mp-1943) <0 0 1> <1 0 0> 0.086 177.4
SiC (mp-7631) <0 0 1> <1 1 1> 0.088 124.0
AlN (mp-661) <0 0 1> <0 0 1> 0.091 209.7
Si (mp-149) <1 1 1> <0 0 1> 0.111 209.7
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.114 279.6
TiO2 (mp-390) <1 1 1> <1 0 1> 0.115 274.7
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.120 209.7
ZrO2 (mp-2858) <0 0 1> <1 1 1> 0.127 248.0
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.131 102.4
KCl (mp-23193) <1 1 1> <0 0 1> 0.146 69.9
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.157 69.9
GaSe (mp-1943) <1 1 0> <1 0 0> 0.167 118.3
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.173 279.6
Mg (mp-153) <1 0 0> <1 1 1> 0.174 248.0
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.178 279.6
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.192 236.6
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.195 295.7
Cu (mp-30) <1 1 0> <0 0 1> 0.218 279.6
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.221 59.1
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.239 59.1
BN (mp-984) <0 0 1> <1 0 1> 0.247 274.7
TiO2 (mp-390) <0 0 1> <1 1 1> 0.248 248.0
LiAlO2 (mp-3427) <0 0 1> <1 1 1> 0.250 248.0
ZnO (mp-2133) <0 0 1> <1 0 0> 0.260 295.7
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.267 177.4
SiC (mp-8062) <1 0 0> <1 1 1> 0.279 248.0
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.280 69.9
C (mp-48) <0 0 1> <1 1 0> 0.282 204.9
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.283 69.9
InSb (mp-20012) <1 0 0> <1 0 0> 0.285 177.4
ZnO (mp-2133) <1 0 0> <1 0 0> 0.294 177.4
CdTe (mp-406) <1 0 0> <1 0 0> 0.303 177.4
TiO2 (mp-2657) <1 0 0> <1 0 1> 0.330 274.7
BaF2 (mp-1029) <1 0 0> <1 0 1> 0.340 274.7
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.344 236.6
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.362 295.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
136 41 27 0 0 0
41 136 27 0 0 0
27 27 105 0 0 0
0 0 0 41 0 0
0 0 0 0 41 0
0 0 0 0 0 47
Compliance Tensor Sij (10-12Pa-1)
8.3 -2.2 -1.6 0 0 0
-2.2 8.3 -1.6 0 0 0
-1.6 -1.6 10.4 0 0 0
0 0 0 24.4 0 0
0 0 0 0 24.4 0
0 0 0 0 0 21.1
Shear Modulus GV
45 GPa
Bulk Modulus KV
63 GPa
Shear Modulus GR
44 GPa
Bulk Modulus KR
62 GPa
Shear Modulus GVRH
44 GPa
Bulk Modulus KVRH
62 GPa
Elastic Anisotropy
0.07
Poisson's Ratio
0.21

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
U Values
--
Pseudopotentials
VASP PAW: Y_sv Sn_d
Final Energy/Atom
-6.3145 eV
Corrected Energy
-101.0315 eV
-101.0315 eV = -101.0315 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 652833
  • 652839
  • 106103

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)