material

Li2SnAu

ID:

mp-30405

DOI:

10.17188/1204813


Tags: Gold lithium tin (1/2/1)

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
-0.527 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
7.79 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
F43m [216]
Hall
F 4 2 3
Point Group
43m
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]
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.000 297.1
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.000 297.1
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.000 297.1
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.000 222.8
InAs (mp-20305) <1 0 0> <1 0 0> 0.002 343.1
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.004 343.1
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.005 297.1
ZnO (mp-2133) <0 0 1> <1 0 0> 0.005 300.2
SiC (mp-11714) <0 0 1> <1 1 1> 0.008 74.3
TePb (mp-19717) <1 0 0> <1 0 0> 0.009 42.9
SiC (mp-7631) <0 0 1> <1 1 1> 0.010 74.3
TePb (mp-19717) <1 1 0> <1 1 0> 0.011 60.7
TePb (mp-19717) <1 1 1> <1 1 1> 0.011 74.3
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.013 303.3
SiC (mp-8062) <1 0 0> <1 0 0> 0.013 171.5
SiC (mp-8062) <1 1 0> <1 1 0> 0.015 242.6
SiC (mp-8062) <1 1 1> <1 1 1> 0.016 297.1
SiC (mp-7631) <1 1 0> <1 1 0> 0.017 242.6
NaCl (mp-22862) <1 1 0> <1 1 0> 0.020 182.0
NaCl (mp-22862) <1 1 1> <1 1 1> 0.021 222.8
BN (mp-984) <1 0 1> <1 1 1> 0.021 222.8
Cu (mp-30) <1 0 0> <1 0 0> 0.026 171.5
Ag (mp-124) <1 0 0> <1 0 0> 0.027 85.8
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.028 42.9
TiO2 (mp-390) <0 0 1> <1 1 0> 0.030 303.3
Cu (mp-30) <1 1 1> <1 1 1> 0.032 297.1
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.038 343.1
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.039 214.4
Al (mp-134) <1 0 0> <1 0 0> 0.040 214.4
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.041 182.0
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.043 300.2
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.048 242.6
CdSe (mp-2691) <1 0 0> <1 0 0> 0.052 343.1
C (mp-66) <1 0 0> <1 0 0> 0.056 214.4
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.057 214.4
Au (mp-81) <1 0 0> <1 0 0> 0.068 85.8
LaF3 (mp-905) <1 0 0> <1 0 0> 0.070 214.4
GaSb (mp-1156) <1 0 0> <1 0 0> 0.070 343.1
GaN (mp-804) <0 0 1> <1 0 0> 0.071 214.4
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.071 343.1
AlN (mp-661) <0 0 1> <1 1 0> 0.073 303.3
LaAlO3 (mp-2920) <1 0 1> <1 1 0> 0.074 303.3
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.074 214.4
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.079 222.8
Al (mp-134) <1 1 0> <1 1 0> 0.079 182.0
MgO (mp-1265) <1 1 1> <1 1 1> 0.082 222.8
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.083 257.3
Si (mp-149) <1 1 1> <1 0 0> 0.085 257.3
C (mp-66) <1 1 0> <1 0 0> 0.089 343.1
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.094 60.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
69 52 52 0 0 0
52 69 52 0 0 0
52 52 69 0 0 0
0 0 0 46 0 0
0 0 0 0 46 0
0 0 0 0 0 46
Compliance Tensor Sij (10-12Pa-1)
42.4 -18.3 -18.3 0 0 0
-18.3 42.4 -18.3 0 0 0
-18.3 -18.3 42.4 0 0 0
0 0 0 21.5 0 0
0 0 0 0 21.5 0
0 0 0 0 0 21.5
Shear Modulus GV
31 GPa
Bulk Modulus KV
58 GPa
Shear Modulus GR
16 GPa
Bulk Modulus KR
58 GPa
Shear Modulus GVRH
24 GPa
Bulk Modulus KVRH
58 GPa
Elastic Anisotropy
4.57
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Li_sv Sn_d Au
Final Energy/Atom
-3.3022 eV
Corrected Energy
-13.2088 eV
-13.2088 eV = -13.2088 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58533

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)