material

Li13Sn5

ID:

mp-30769

DOI:

10.17188/1205129


Tags: Lithium stannide (13/5)

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
-0.404 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
3.48 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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

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]
InSb (mp-20012) <1 1 1> <0 0 1> 0.000 76.3
GaAs (mp-2534) <1 1 1> <0 0 1> 0.000 57.2
AlN (mp-661) <1 0 1> <1 0 0> 0.000 160.4
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.001 57.2
Au (mp-81) <1 1 1> <0 0 1> 0.001 362.3
CdTe (mp-406) <1 1 1> <0 0 1> 0.001 76.3
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.002 362.3
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.002 76.3
SiO2 (mp-6930) <1 0 1> <1 0 1> 0.004 247.3
GaAs (mp-2534) <1 0 0> <0 0 1> 0.005 362.3
Ni (mp-23) <1 0 0> <1 0 1> 0.005 247.3
SiC (mp-8062) <1 1 1> <0 0 1> 0.005 133.5
Ge (mp-32) <1 1 1> <0 0 1> 0.008 57.2
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.010 160.4
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.011 76.3
Ag (mp-124) <1 1 1> <0 0 1> 0.012 362.3
PbS (mp-21276) <1 1 1> <0 0 1> 0.013 247.9
GaN (mp-804) <0 0 1> <0 0 1> 0.017 171.6
InP (mp-20351) <1 1 1> <0 0 1> 0.018 247.9
LiF (mp-1138) <1 0 0> <0 0 1> 0.018 133.5
Ge (mp-32) <1 0 0> <0 0 1> 0.019 362.3
TiO2 (mp-390) <0 0 1> <0 0 1> 0.020 305.1
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.030 152.6
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.034 152.6
CdTe (mp-406) <1 0 0> <0 0 1> 0.035 305.1
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.038 138.9
NaCl (mp-22862) <1 1 0> <1 1 0> 0.039 138.9
C (mp-48) <0 0 1> <0 0 1> 0.041 133.5
InSb (mp-20012) <1 0 0> <0 0 1> 0.041 305.1
TePb (mp-19717) <1 0 0> <0 0 1> 0.047 305.1
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.049 152.6
GaAs (mp-2534) <1 1 0> <1 1 0> 0.052 138.9
SiC (mp-11714) <0 0 1> <0 0 1> 0.052 57.2
SiC (mp-7631) <0 0 1> <0 0 1> 0.057 57.2
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.061 286.0
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.062 343.3
ZnO (mp-2133) <1 0 0> <1 0 0> 0.068 240.6
TePb (mp-19717) <1 1 0> <0 0 1> 0.069 305.1
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.072 267.0
Ge (mp-32) <1 1 0> <1 1 0> 0.081 138.9
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.088 305.1
NaCl (mp-22862) <1 1 1> <0 0 1> 0.093 57.2
LiF (mp-1138) <1 1 0> <0 0 1> 0.096 95.3
CdS (mp-672) <1 0 1> <0 0 1> 0.097 228.8
Mg (mp-153) <1 1 1> <0 0 1> 0.097 362.3
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.098 80.2
C (mp-66) <1 1 0> <0 0 1> 0.102 286.0
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.104 305.1
Mg (mp-153) <1 0 0> <0 0 1> 0.111 247.9
TePb (mp-19717) <1 1 1> <0 0 1> 0.112 76.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
74 16 -4 -13 -0 0
16 74 -4 13 0 0
-4 -4 103 -0 -0 -0
-13 13 -0 19 0 0
-0 0 -0 0 19 -13
0 0 -0 0 -13 29
Compliance Tensor Sij (10-12Pa-1)
18.2 -7 0.4 17.6 0 0
-7 18.2 0.4 -17.6 0 0
0.4 0.4 9.8 0 0 0
17.6 -17.6 0 76.9 0 0
0 0 0 0 76.9 35.3
0 0 0 0 35.3 50.3
Shear Modulus GV
30 GPa
Bulk Modulus KV
30 GPa
Shear Modulus GR
18 GPa
Bulk Modulus KR
30 GPa
Shear Modulus GVRH
24 GPa
Bulk Modulus KVRH
30 GPa
Elastic Anisotropy
3.14
Poisson's Ratio
0.18

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Li_sv Sn_d
Final Energy/Atom
-2.8961 eV
Corrected Energy
-52.1295 eV
-52.1295 eV = -52.1295 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 104786

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)