material

LiSn4Au3

ID:

mp-31301

DOI:

10.17188/1205572


Tags: Lithium gold stannide (1/3/4)

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
-0.279 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
9.31 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
P63mc [186]
Hall
P 6c 2c
Point Group
6mm
Crystal System
hexagonal

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]
LiF (mp-1138) <1 1 1> <0 0 1> 0.001 347.0
GaSe (mp-1943) <0 0 1> <0 0 1> 0.001 164.4
WS2 (mp-224) <1 1 1> <0 0 1> 0.004 237.4
C (mp-48) <0 0 1> <0 0 1> 0.016 164.4
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.017 127.8
CdS (mp-672) <1 0 0> <1 0 0> 0.020 288.6
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.021 219.1
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.024 273.9
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.024 288.6
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.031 164.4
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.042 347.0
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.045 219.1
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.046 219.1
BN (mp-984) <0 0 1> <0 0 1> 0.048 237.4
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.057 237.4
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.063 288.6
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.066 219.1
SiC (mp-11714) <1 0 1> <0 0 1> 0.071 292.2
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.078 292.2
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.079 96.2
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.081 91.3
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.089 127.8
ZnO (mp-2133) <0 0 1> <0 0 1> 0.089 237.4
KCl (mp-23193) <1 1 0> <0 0 1> 0.102 292.2
LiNbO3 (mp-3731) <1 0 1> <0 0 1> 0.105 310.4
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.106 146.1
Mg (mp-153) <0 0 1> <0 0 1> 0.110 164.4
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.113 146.1
Al (mp-134) <1 1 0> <0 0 1> 0.118 91.3
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.147 219.1
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.147 219.1
AlN (mp-661) <1 0 0> <0 0 1> 0.150 237.4
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.158 127.8
MgO (mp-1265) <1 1 1> <0 0 1> 0.163 127.8
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.169 328.7
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.185 164.4
WS2 (mp-224) <0 0 1> <0 0 1> 0.186 164.4
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.187 91.3
BN (mp-984) <1 0 1> <0 0 1> 0.187 200.9
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.190 219.1
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.194 292.2
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.197 219.1
CdTe (mp-406) <1 0 0> <0 0 1> 0.197 219.1
Ni (mp-23) <1 1 0> <0 0 1> 0.197 273.9
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.199 91.3
AlN (mp-661) <0 0 1> <0 0 1> 0.201 164.4
InSb (mp-20012) <1 0 0> <0 0 1> 0.203 219.1
GaP (mp-2490) <1 0 0> <0 0 1> 0.203 91.3
Cu (mp-30) <1 0 0> <0 0 1> 0.207 328.7
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.207 292.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
84 50 48 0 0 0
50 84 48 0 0 0
48 48 100 0 0 0
0 0 0 19 0 0
0 0 0 0 19 0
0 0 0 0 0 17
Compliance Tensor Sij (10-12Pa-1)
20.1 -8.6 -5.6 0 0 0
-8.6 20.1 -5.6 0 0 0
-5.6 -5.6 15.4 0 0 0
0 0 0 52.4 0 0
0 0 0 0 52.4 0
0 0 0 0 0 57.3
Shear Modulus GV
19 GPa
Bulk Modulus KV
62 GPa
Shear Modulus GR
19 GPa
Bulk Modulus KR
62 GPa
Shear Modulus GVRH
19 GPa
Bulk Modulus KVRH
62 GPa
Elastic Anisotropy
0.07
Poisson's Ratio
0.36

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 Au
Final Energy/Atom
-3.7504 eV
Corrected Energy
-60.0063 eV
-60.0063 eV = -60.0063 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 412207

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)