material

YSn3

ID:

mp-11571

DOI:

10.17188/1188077


Tags: Tin yttrium (3/1) - HP, HT

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
-0.415 eV

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

Energy Above Hull / Atom
0.039 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
6.99 g/cm3

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

Decomposes To
YSn2 + Sn
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
Pm3m [221]
Hall
-P 4 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]
C (mp-66) <1 1 1> <1 1 1> 0.000 154.8
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.000 154.8
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.003 290.5
GaN (mp-804) <0 0 1> <1 1 1> 0.005 116.1
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.006 126.4
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.006 154.8
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.006 111.7
Si (mp-149) <1 1 0> <1 1 0> 0.007 126.4
Si (mp-149) <1 1 1> <1 1 1> 0.008 154.8
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.010 94.8
MgAl2O4 (mp-3536) <1 1 1> <1 1 1> 0.011 116.1
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.013 201.1
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.015 316.1
LiF (mp-1138) <1 1 0> <1 1 0> 0.015 94.8
LiF (mp-1138) <1 1 1> <1 1 1> 0.016 116.1
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.017 268.2
LaAlO3 (mp-2920) <1 1 1> <1 1 0> 0.020 126.4
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.024 252.9
TeO2 (mp-2125) <0 0 1> <1 1 1> 0.027 193.6
InP (mp-20351) <1 0 0> <1 0 0> 0.031 178.8
PbS (mp-21276) <1 0 0> <1 0 0> 0.032 178.8
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.038 284.5
Ni (mp-23) <1 0 0> <1 0 0> 0.041 111.7
PbSe (mp-2201) <1 1 1> <1 1 1> 0.043 271.0
LaAlO3 (mp-2920) <0 0 1> <1 1 0> 0.048 126.4
MgO (mp-1265) <1 1 0> <1 1 0> 0.048 284.5
Ge (mp-32) <1 1 0> <1 1 0> 0.050 94.8
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.051 271.0
Ni (mp-23) <1 1 0> <1 1 0> 0.051 189.6
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.052 38.7
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.052 38.7
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.055 347.7
Te2Mo (mp-602) <1 0 1> <1 1 0> 0.060 221.2
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.061 221.2
AlN (mp-661) <0 0 1> <1 1 0> 0.067 126.4
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.067 252.9
GdScO3 (mp-5690) <0 0 1> <1 1 1> 0.071 193.6
GaSb (mp-1156) <1 1 1> <1 1 1> 0.072 271.0
TePb (mp-19717) <1 1 1> <1 0 0> 0.072 223.5
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.074 268.2
BN (mp-984) <0 0 1> <1 1 1> 0.076 38.7
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.080 111.7
MgO (mp-1265) <1 0 0> <1 0 0> 0.093 89.4
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.095 111.7
BN (mp-984) <1 0 0> <1 1 0> 0.096 347.7
WS2 (mp-224) <0 0 1> <1 1 1> 0.099 116.1
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.099 116.1
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.099 347.7
CdSe (mp-2691) <1 1 1> <1 1 1> 0.100 271.0
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.104 22.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
69 58 58 0 0 0
58 69 58 0 0 0
58 58 69 0 0 0
0 0 0 26 0 0
0 0 0 0 26 0
0 0 0 0 0 26
Compliance Tensor Sij (10-12Pa-1)
63.2 -28.9 -28.9 0 0 0
-28.9 63.2 -28.9 0 0 0
-28.9 -28.9 63.2 0 0 0
0 0 0 38.8 0 0
0 0 0 0 38.8 0
0 0 0 0 0 38.8
Shear Modulus GV
18 GPa
Bulk Modulus KV
62 GPa
Shear Modulus GR
10 GPa
Bulk Modulus KR
62 GPa
Shear Modulus GVRH
14 GPa
Bulk Modulus KVRH
62 GPa
Elastic Anisotropy
3.55
Poisson's Ratio
0.40

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Y_sv Sn_d
Final Energy/Atom
-5.0390 eV
Corrected Energy
-20.1560 eV
-20.1560 eV = -20.1560 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 106102

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)