material

Li2Sn2Au

ID:

mp-31496

DOI:

10.17188/1205707


Tags: Lithium gold stannide (2/1/2)

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
-0.447 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
6.96 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
I41/amd [141]
Hall
I 4bw 2bw 1bw
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]
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.000 278.9
CdSe (mp-2691) <1 0 0> <0 0 1> 0.000 193.1
GaSb (mp-1156) <1 0 0> <0 0 1> 0.001 193.1
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.002 184.7
PbSe (mp-2201) <1 0 0> <0 0 1> 0.006 193.1
Fe2O3 (mp-24972) <1 0 0> <1 0 1> 0.008 284.4
TePb (mp-19717) <1 0 0> <0 0 1> 0.008 42.9
ZnO (mp-2133) <0 0 1> <0 0 1> 0.010 150.2
SiC (mp-8062) <1 0 0> <0 0 1> 0.012 171.6
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.016 321.8
ZnO (mp-2133) <1 0 1> <0 0 1> 0.019 236.0
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.020 321.8
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.020 300.3
NaCl (mp-22862) <1 1 0> <0 0 1> 0.023 321.8
Al (mp-134) <1 1 0> <0 0 1> 0.025 321.8
Ag (mp-124) <1 0 0> <0 0 1> 0.026 85.8
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.026 21.5
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.027 128.7
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.029 184.7
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.031 193.1
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.031 343.2
Ni (mp-23) <1 1 0> <1 0 0> 0.038 277.0
InAs (mp-20305) <1 0 0> <0 0 1> 0.039 193.1
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.045 107.3
TePb (mp-19717) <1 1 0> <1 0 0> 0.045 184.7
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.053 150.2
CdTe (mp-406) <1 1 0> <1 0 0> 0.067 184.7
Au (mp-81) <1 0 0> <0 0 1> 0.067 85.8
C (mp-48) <1 0 1> <0 0 1> 0.067 321.8
InSb (mp-20012) <1 1 0> <1 0 0> 0.078 184.7
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.092 278.9
ZnO (mp-2133) <1 1 0> <0 0 1> 0.093 364.7
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.094 321.8
SiC (mp-11714) <0 0 1> <0 0 1> 0.094 171.6
AlN (mp-661) <1 0 0> <0 0 1> 0.097 278.9
SiC (mp-7631) <0 0 1> <0 0 1> 0.100 171.6
CdS (mp-672) <1 0 1> <0 0 1> 0.102 364.7
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.103 343.2
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.112 42.9
GaN (mp-804) <1 0 0> <0 0 1> 0.113 236.0
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.115 277.0
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.115 278.9
BN (mp-984) <1 0 1> <0 0 1> 0.117 343.2
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.124 278.9
GaAs (mp-2534) <1 1 0> <0 0 1> 0.125 321.8
LiGaO2 (mp-5854) <0 1 0> <1 1 0> 0.128 130.6
GaN (mp-804) <0 0 1> <0 0 1> 0.133 107.3
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.141 107.3
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.145 257.4
TiO2 (mp-390) <1 0 1> <0 0 1> 0.146 321.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
82 24 39 -0 0 0
24 82 39 -0 0 0
39 39 61 0 0 0
-0 -0 0 31 0 0
0 0 0 0 31 -0
0 0 0 0 -0 13
Compliance Tensor Sij (10-12Pa-1)
17.6 0.3 -11.3 0 0 0
0.3 17.6 -11.3 0 0 0
-11.3 -11.3 30.7 0 0 0
0 0 0 32.3 0 0
0 0 0 0 32.3 0
0 0 0 0 0 76.7
Shear Modulus GV
23 GPa
Bulk Modulus KV
47 GPa
Shear Modulus GR
19 GPa
Bulk Modulus KR
47 GPa
Shear Modulus GVRH
21 GPa
Bulk Modulus KVRH
47 GPa
Elastic Anisotropy
1.00
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
64
U Values
--
Pseudopotentials
VASP PAW: Li_sv Sn_d Au
Final Energy/Atom
-3.4694 eV
Corrected Energy
-34.6941 eV
-34.6941 eV = -34.6941 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 55349

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)