material

LiSn4Ru

ID:

mp-21297

DOI:

10.17188/1196608


Tags: Lithium ruthenium stannide (1/1/4)

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
-0.255 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
7.59 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]
Ag (mp-124) <1 0 0> <0 0 1> 0.003 225.5
Au (mp-81) <1 0 0> <0 0 1> 0.005 225.5
MgO (mp-1265) <1 0 0> <0 0 1> 0.010 90.2
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.039 225.5
NdGaO3 (mp-3196) <1 0 1> <1 1 0> 0.046 107.5
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.052 225.5
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.054 228.0
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.062 228.0
TiO2 (mp-390) <0 0 1> <1 1 0> 0.087 214.9
Al (mp-134) <1 1 0> <1 0 0> 0.100 228.0
Cu (mp-30) <1 0 0> <0 0 1> 0.114 225.5
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.142 315.7
AlN (mp-661) <1 0 1> <1 1 0> 0.144 107.5
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.147 116.5
InP (mp-20351) <1 0 0> <1 0 1> 0.147 176.7
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.148 225.5
InSb (mp-20012) <1 1 0> <0 0 1> 0.157 315.7
CdTe (mp-406) <1 1 0> <0 0 1> 0.178 315.7
Ni (mp-23) <1 0 0> <0 0 1> 0.180 225.5
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.191 107.5
C (mp-66) <1 0 0> <0 0 1> 0.224 225.5
TiO2 (mp-390) <1 1 0> <1 0 1> 0.237 265.1
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.242 225.5
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.251 303.9
DyScO3 (mp-31120) <0 1 1> <1 0 1> 0.265 265.1
Mg (mp-153) <0 0 1> <1 0 0> 0.266 228.0
GaSe (mp-1943) <0 0 1> <1 0 0> 0.270 76.0
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.284 228.0
WS2 (mp-224) <0 0 1> <1 0 0> 0.284 228.0
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.288 225.5
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.301 45.1
Al (mp-134) <1 1 1> <1 0 0> 0.303 228.0
LiGaO2 (mp-5854) <0 1 0> <1 0 1> 0.307 265.1
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.311 315.7
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.316 76.0
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.316 76.0
GaN (mp-804) <0 0 1> <1 1 0> 0.337 107.5
PbS (mp-21276) <1 0 0> <1 0 1> 0.339 176.7
InSb (mp-20012) <1 0 0> <0 0 1> 0.341 45.1
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.349 228.0
TbScO3 (mp-31119) <0 1 1> <1 0 1> 0.358 265.1
ZrO2 (mp-2858) <1 0 -1> <1 0 1> 0.362 176.7
CdS (mp-672) <1 0 0> <0 0 1> 0.363 225.5
LiF (mp-1138) <1 1 1> <1 0 0> 0.373 228.0
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.376 303.9
CdTe (mp-406) <1 0 0> <0 0 1> 0.376 45.1
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.385 225.5
MgAl2O4 (mp-3536) <1 1 1> <1 0 0> 0.389 228.0
SrTiO3 (mp-4651) <1 0 1> <1 1 0> 0.408 107.5
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.432 315.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
142 29 34 -0 0 0
29 142 34 0 0 0
34 34 134 -0 0 0
-0 0 -0 36 0 0
0 0 0 0 36 0
0 0 0 0 0 57
Compliance Tensor Sij (10-12Pa-1)
7.7 -1.2 -1.7 0 0 0
-1.2 7.7 -1.7 0 0 0
-1.7 -1.7 8.3 0 0 0
0 0 0 27.6 0 0
0 0 0 0 27.6 0
0 0 0 0 0 17.4
Shear Modulus GV
47 GPa
Bulk Modulus KV
68 GPa
Shear Modulus GR
45 GPa
Bulk Modulus KR
68 GPa
Shear Modulus GVRH
46 GPa
Bulk Modulus KVRH
68 GPa
Elastic Anisotropy
0.21
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 Ru_pv Sn_d
Final Energy/Atom
-4.7910 eV
Corrected Energy
-57.4926 eV
-57.4926 eV = -57.4926 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 412250

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)