material

LiSn4Ir

ID:

mp-21894

DOI:

10.17188/1197233


Tags: Lithium iridium stannide (1/1/4) Lithium iridium tetrastannide

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
-0.300 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
8.70 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
I4/mcm [140]
Hall
-I 4 2c
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]
LiF (mp-1138) <1 1 1> <1 0 0> 0.009 230.9
MgAl2O4 (mp-3536) <1 1 1> <1 0 0> 0.010 230.9
Cu (mp-30) <1 0 0> <0 0 1> 0.011 223.3
InP (mp-20351) <1 0 0> <1 0 1> 0.011 178.0
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.012 154.0
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.017 77.0
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.018 77.0
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.022 223.3
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.023 154.0
BN (mp-984) <0 0 1> <1 0 0> 0.029 77.0
C (mp-66) <1 1 1> <1 0 0> 0.031 154.0
Ni (mp-23) <1 0 0> <0 0 1> 0.038 223.3
WS2 (mp-224) <0 0 1> <1 0 0> 0.041 230.9
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.042 230.9
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.045 154.0
GaN (mp-804) <0 0 1> <1 0 0> 0.051 230.9
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.054 154.0
Si (mp-149) <1 1 1> <1 0 0> 0.058 154.0
AlN (mp-661) <1 0 0> <1 1 1> 0.075 235.3
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.078 230.9
PbS (mp-21276) <1 0 0> <1 0 1> 0.087 178.0
TiO2 (mp-390) <0 0 1> <1 1 0> 0.101 217.7
Al (mp-134) <1 1 0> <1 0 0> 0.102 230.9
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.107 223.3
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.108 44.7
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.112 230.9
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.119 312.6
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.126 307.9
MgO (mp-1265) <1 0 0> <0 0 1> 0.132 89.3
InSb (mp-20012) <1 0 0> <0 0 1> 0.135 44.7
CdTe (mp-406) <1 0 0> <0 0 1> 0.159 44.7
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.219 223.3
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.222 223.3
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.228 312.6
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.233 178.0
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.248 223.3
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.251 217.7
Al (mp-134) <1 1 1> <1 0 0> 0.272 230.9
CdTe (mp-406) <1 1 0> <1 0 0> 0.305 307.9
TePb (mp-19717) <1 1 0> <1 0 0> 0.315 307.9
BN (mp-984) <1 1 0> <1 0 0> 0.316 307.9
InSb (mp-20012) <1 1 0> <1 0 0> 0.319 307.9
GaP (mp-2490) <1 1 1> <1 0 0> 0.320 154.0
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.357 223.3
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.378 312.6
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.378 230.9
LiF (mp-1138) <1 1 0> <1 0 0> 0.381 230.9
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.385 230.9
NdGaO3 (mp-3196) <0 1 1> <1 0 1> 0.390 267.0
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.395 312.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
154 36 25 0 0 0
36 154 25 0 0 0
25 25 142 0 0 0
0 0 0 35 0 0
0 0 0 0 35 0
0 0 0 0 0 55
Compliance Tensor Sij (10-12Pa-1)
7 -1.5 -1 0 0 0
-1.5 7 -1 0 0 0
-1 -1 7.4 0 0 0
0 0 0 28.4 0 0
0 0 0 0 28.4 0
0 0 0 0 0 18.3
Shear Modulus GV
49 GPa
Bulk Modulus KV
69 GPa
Shear Modulus GR
46 GPa
Bulk Modulus KR
69 GPa
Shear Modulus GVRH
48 GPa
Bulk Modulus KVRH
69 GPa
Elastic Anisotropy
0.33
Poisson's Ratio
0.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
42
U Values
--
Pseudopotentials
VASP PAW: Li_sv Sn_d Ir
Final Energy/Atom
-4.7693 eV
Corrected Energy
-57.2312 eV
-57.2312 eV = -57.2312 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 412252
  • 172149

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)