material

LiSn
ID:

mp-13444
DOI:

10.17188/1189587

Tags: Lithium stannide (1/1) - beta

Material Details

Final Magnetic Moment
0.003 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
-0.329 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.006 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
4.86 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
LiSn
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

Electronic Structure

Topological data for ICSD ID 107516 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD†
Crossing Type
Point
* Semimetal
† Enforced Semimetal with Fermi point Degeneracy

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • 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]
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.000 39.5
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.001 158.1
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.001 256.8
InP (mp-20351) <1 0 0> <0 0 1> 0.001 177.8
Bi2Te3 (mp-34202) <1 0 0> <0 0 1> 0.001 138.3
Ni (mp-23) <1 0 0> <0 0 1> 0.003 98.8
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.007 316.1
Cu (mp-30) <1 1 0> <0 0 1> 0.008 276.6
Si (mp-149) <1 1 0> <0 0 1> 0.014 296.3
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.014 296.3
Cu (mp-30) <1 1 1> <0 0 1> 0.017 158.1
LaF3 (mp-905) <0 0 1> <0 0 1> 0.019 316.1
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.020 177.8
Au (mp-81) <1 0 0> <0 0 1> 0.022 158.1
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.024 163.9
InSb (mp-20012) <1 0 0> <0 0 1> 0.027 177.8
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.028 256.8
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.031 138.3
CdTe (mp-406) <1 0 0> <0 0 1> 0.034 177.8
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.036 316.1
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.038 177.8
AlN (mp-661) <1 1 0> <0 0 1> 0.045 296.3
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.047 79.0
PbS (mp-21276) <1 0 0> <0 0 1> 0.047 177.8
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.052 256.8
Ag (mp-124) <1 0 0> <0 0 1> 0.054 158.1
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.055 158.1
AlN (mp-661) <1 0 0> <0 0 1> 0.057 217.3
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.057 256.8
GaP (mp-2490) <1 1 0> <0 0 1> 0.057 296.3
CdSe (mp-2691) <1 1 0> <1 1 0> 0.060 163.9
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.060 335.9
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.060 375.4
AlN (mp-661) <1 0 1> <0 0 1> 0.061 217.3
C (mp-66) <1 1 0> <1 1 0> 0.061 163.9
GaSb (mp-1156) <1 1 0> <1 1 0> 0.064 163.9
GaSe (mp-1943) <0 0 1> <0 0 1> 0.067 237.1
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.067 163.9
Mg (mp-153) <1 0 0> <0 0 1> 0.067 98.8
Mg (mp-153) <0 0 1> <0 0 1> 0.071 138.3
InAs (mp-20305) <1 1 0> <1 1 0> 0.071 163.9
PbSe (mp-2201) <1 1 0> <1 1 0> 0.073 163.9
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.078 237.1
C (mp-48) <0 0 1> <0 0 1> 0.079 197.6
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.080 98.8
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.082 217.3
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.085 296.3
PbSe (mp-2201) <1 0 0> <0 0 1> 0.092 39.5
CdS (mp-672) <0 0 1> <0 0 1> 0.092 316.1
CdS (mp-672) <1 0 0> <0 0 1> 0.093 256.8
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
59 20 25 0 0 0
20 59 25 0 0 0
25 25 74 0 0 0
0 0 0 19 0 0
0 0 0 0 19 0
0 0 0 0 0 8
Compliance Tensor Sij (10-12Pa-1)
20.7 -4.6 -5.4 0 0 0
-4.6 20.7 -5.4 0 0 0
-5.4 -5.4 17.1 0 0 0
0 0 0 52.2 0 0
0 0 0 0 52.2 0
0 0 0 0 0 124.6
Shear Modulus GV
17 GPa
Bulk Modulus KV
37 GPa
Shear Modulus GR
15 GPa
Bulk Modulus KR
36 GPa
Shear Modulus GVRH
16 GPa
Bulk Modulus KVRH
36 GPa
Elastic Anisotropy
0.74
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cr7Ni20Mo3 (mp-768654) 0.2253 0.022 3
Cr7Ni20Mo3 (mp-768498) 0.2145 0.020 3
Cr8Ni50Mo17 (mp-766895) 0.2169 0.027 3
Cr11Ni40Mo9 (mp-771746) 0.2249 0.031 3
CaYMg6 (mp-1023366) 0.1996 0.037 3
Cr8Ni50Mo15W2 (mp-767372) 0.2316 0.028 4
CrFeCoNi (mp-1012640) 0.2728 0.118 4
CrFeCoNi (mp-1096923) 0.2751 0.193 4
Mn3Bi (mp-623452) 0.2014 0.392 2
Cu4Pd (mp-30594) 0.1716 0.015 2
MnAu4 (mp-12565) 0.1965 0.000 2
TiNi (mp-1067475) 0.2071 0.072 2
GaPt3 (mp-1078666) 0.2024 0.014 2
Xe (mp-972256) 0.2678 0.000 1
Pr (mp-567630) 0.2297 0.008 1
Sc (mp-1055932) 0.2234 0.052 1
Pr (mp-1059528) 0.2496 0.010 1
Sn (mp-623511) 0.2385 0.051 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Li_sv Sn_d
Final Energy/Atom
-3.2791 eV
Corrected Energy
-39.3493 eV
-39.3493 eV = -39.3493 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 107516
Submitted by
User remarks:
  • Lithium stannide (1/1) - beta

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)