material

YSn2

ID:

mp-13010

DOI:

10.17188/1189328


Tags: Yttrium stannide (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
Unknown
Formation Energy / Atom
-0.605 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
6.80 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
Cmcm [63]
Hall
-C 2c 2
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 ↑ ↓

  • 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> <0 1 0> 0.008 155.1
SiC (mp-8062) <1 1 0> <0 1 0> 0.008 135.7
CaCO3 (mp-3953) <0 0 1> <0 1 0> 0.010 155.1
KTaO3 (mp-3614) <1 1 0> <0 1 0> 0.014 368.4
BN (mp-984) <1 1 1> <0 1 0> 0.014 135.7
Al (mp-134) <1 1 0> <0 1 0> 0.014 368.4
ZnTe (mp-2176) <1 1 0> <0 1 0> 0.015 271.4
InAs (mp-20305) <1 1 0> <0 1 0> 0.020 271.4
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.022 143.6
CdSe (mp-2691) <1 1 0> <0 1 0> 0.031 271.4
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.044 287.2
GaSb (mp-1156) <1 1 0> <0 1 0> 0.049 271.4
Au (mp-81) <1 0 0> <0 1 0> 0.054 174.5
SiO2 (mp-6930) <1 0 0> <0 1 0> 0.077 329.6
GaN (mp-804) <1 0 1> <1 0 0> 0.078 287.2
PbSe (mp-2201) <1 1 0> <0 1 0> 0.079 271.4
DyScO3 (mp-31120) <1 1 0> <0 1 0> 0.081 252.0
TiO2 (mp-2657) <0 0 1> <0 1 0> 0.083 174.5
AlN (mp-661) <0 0 1> <1 0 1> 0.083 102.4
Ag (mp-124) <1 0 0> <0 1 0> 0.084 174.5
AlN (mp-661) <1 1 1> <0 1 0> 0.086 310.2
BN (mp-984) <1 1 0> <0 1 0> 0.086 135.7
Mg (mp-153) <1 0 0> <0 1 0> 0.092 252.0
CdTe (mp-406) <1 0 0> <0 1 0> 0.096 174.5
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.099 287.2
InSb (mp-20012) <1 0 0> <0 1 0> 0.111 174.5
Mg (mp-153) <1 0 1> <1 0 0> 0.112 287.2
Al2O3 (mp-1143) <1 1 0> <1 0 0> 0.112 215.4
SiC (mp-8062) <1 0 0> <0 1 0> 0.114 19.4
MgF2 (mp-1249) <1 0 0> <0 1 0> 0.114 58.2
TbScO3 (mp-31119) <1 1 0> <0 1 0> 0.118 252.0
CdS (mp-672) <1 1 0> <0 1 0> 0.123 349.0
TePb (mp-19717) <1 0 0> <0 1 0> 0.126 174.5
SrTiO3 (mp-4651) <1 1 0> <0 1 0> 0.130 252.0
MgF2 (mp-1249) <0 0 1> <0 1 0> 0.132 174.5
CaCO3 (mp-3953) <1 1 0> <1 1 0> 0.144 148.8
LiTaO3 (mp-3666) <0 0 1> <0 1 0> 0.144 116.3
C (mp-66) <1 1 0> <0 1 0> 0.145 252.0
LiF (mp-1138) <1 0 0> <0 1 0> 0.157 329.6
Te2W (mp-22693) <0 1 1> <1 0 0> 0.157 287.2
ZnO (mp-2133) <1 0 0> <0 1 0> 0.173 193.9
NdGaO3 (mp-3196) <0 0 1> <0 1 0> 0.183 155.1
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.194 287.2
C (mp-66) <1 0 0> <0 1 0> 0.195 252.0
ZrO2 (mp-2858) <0 0 1> <0 1 0> 0.195 252.0
SrTiO3 (mp-4651) <0 0 1> <0 1 0> 0.201 252.0
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.202 143.6
GaN (mp-804) <1 1 1> <0 1 0> 0.204 155.1
ZnO (mp-2133) <0 0 1> <0 1 0> 0.221 193.9
BN (mp-984) <0 0 1> <0 1 0> 0.226 96.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
95 36 56 0 0 0
36 82 32 0 0 0
56 32 107 0 0 0
0 0 0 39 0 0
0 0 0 0 61 0
0 0 0 0 0 37
Compliance Tensor Sij (10-12Pa-1)
16.6 -4.4 -7.4 0 0 0
-4.4 15 -2.2 0 0 0
-7.4 -2.2 13.9 0 0 0
0 0 0 25.8 0 0
0 0 0 0 16.4 0
0 0 0 0 0 27.4
Shear Modulus GV
38 GPa
Bulk Modulus KV
59 GPa
Shear Modulus GR
34 GPa
Bulk Modulus KR
57 GPa
Shear Modulus GVRH
36 GPa
Bulk Modulus KVRH
58 GPa
Elastic Anisotropy
0.67
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
64
U Values
--
Pseudopotentials
VASP PAW: Y_sv Sn_d
Final Energy/Atom
-5.4344 eV
Corrected Energy
-32.6064 eV
-32.6064 eV = -32.6064 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 416771

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)