material

Li(Sn3Pd)2

ID:

mp-569331

DOI:

10.17188/1272625


Tags: Lithium palladium stannide (1/2/6)

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
-0.329 eV

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

Energy Above Hull / Atom
0.005 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
7.73 g/cm3

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

Decomposes To
LiSn + Sn4Pd + Sn2Pd
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
P4/mbm [127]
Hall
-P 4 2ab
Point Group
4/mmm
Crystal System
tetragonal

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]
Au (mp-81) <1 0 0> <0 0 1> 0.002 225.7
PbS (mp-21276) <1 0 0> <0 0 1> 0.002 180.6
Ag (mp-124) <1 0 0> <0 0 1> 0.005 225.7
MgO (mp-1265) <1 0 0> <0 0 1> 0.005 90.3
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.027 225.7
C (mp-66) <1 1 0> <1 1 1> 0.029 286.9
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.040 168.6
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.047 225.7
SiO2 (mp-6930) <1 0 0> <1 0 1> 0.092 224.3
Fe2O3 (mp-24972) <1 1 1> <1 1 0> 0.093 252.9
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.097 316.0
Cu (mp-30) <1 1 0> <1 1 0> 0.097 168.6
C (mp-66) <1 1 1> <1 0 0> 0.100 178.8
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.108 225.7
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.111 178.8
Cu (mp-30) <1 0 0> <0 0 1> 0.114 225.7
LaAlO3 (mp-2920) <1 1 1> <1 1 0> 0.131 252.9
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.133 270.9
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.135 316.0
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.136 252.9
LiGaO2 (mp-5854) <0 1 1> <1 0 1> 0.144 299.1
Cu (mp-30) <1 1 1> <1 0 0> 0.148 178.8
LiGaO2 (mp-5854) <0 0 1> <1 0 1> 0.155 224.3
InP (mp-20351) <1 0 0> <0 0 1> 0.155 180.6
LiTaO3 (mp-3666) <1 1 1> <1 1 0> 0.170 252.9
BaTiO3 (mp-5986) <1 0 1> <1 0 1> 0.172 299.1
GaSe (mp-1943) <1 1 0> <1 0 0> 0.173 119.2
Ni (mp-23) <1 0 0> <0 0 1> 0.175 225.7
C (mp-66) <1 0 0> <0 0 1> 0.178 225.7
CdS (mp-672) <1 0 1> <1 0 1> 0.186 224.3
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.193 252.9
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.197 224.3
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.213 178.8
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.220 298.0
LiNbO3 (mp-3731) <1 1 0> <1 1 0> 0.229 252.9
BN (mp-984) <0 0 1> <1 1 0> 0.238 252.9
CdS (mp-672) <1 1 0> <1 0 1> 0.241 149.6
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.251 252.9
AlN (mp-661) <1 0 0> <1 0 0> 0.263 238.4
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.265 238.4
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.266 59.6
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.269 225.7
InSb (mp-20012) <1 1 0> <1 1 1> 0.274 191.3
CdWO4 (mp-19387) <1 1 1> <1 1 0> 0.281 252.9
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.283 298.0
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.286 45.1
BaTiO3 (mp-5986) <1 1 1> <1 0 1> 0.293 224.3
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.293 316.0
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.294 225.7
TePb (mp-19717) <1 1 1> <0 0 1> 0.300 225.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
102 42 42 0 0 0
42 102 42 0 0 0
42 42 101 0 0 0
0 0 0 13 0 0
0 0 0 0 13 0
0 0 0 0 0 27
Compliance Tensor Sij (10-12Pa-1)
12.8 -3.6 -3.8 0 0 0
-3.6 12.8 -3.8 0 0 0
-3.8 -3.8 13.1 0 0 0
0 0 0 78.4 0 0
0 0 0 0 78.4 0
0 0 0 0 0 36.7
Shear Modulus GV
23 GPa
Bulk Modulus KV
62 GPa
Shear Modulus GR
19 GPa
Bulk Modulus KR
62 GPa
Shear Modulus GVRH
21 GPa
Bulk Modulus KVRH
62 GPa
Elastic Anisotropy
0.87
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
6
U Values
--
Pseudopotentials
VASP PAW: Li_sv Sn_d Pd
Final Energy/Atom
-4.3638 eV
Corrected Energy
-78.5478 eV
-78.5478 eV = -78.5478 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 152299

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)