material

Li2CuSn

ID:

mp-30591

DOI:

10.17188/1204978


Tags: High pressure experimental phase Copper lithium tin (1/2/1)

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
Non-magnetic
Formation Energy / Atom
-0.325 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
5.23 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
F43m [216]
Hall
F 4 2 3
Point Group
43m
Crystal System
cubic

Band Structure

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

sign indicates spin ↑ ↓

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]
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.000 68.6
C (mp-48) <0 0 1> <1 1 1> 0.000 68.6
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.000 68.6
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.001 356.2
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.001 197.9
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.002 39.6
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.002 56.0
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.002 68.6
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.004 158.3
WS2 (mp-224) <0 0 1> <1 1 1> 0.004 274.2
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.004 274.2
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.009 316.6
Te2Mo (mp-602) <1 0 0> <1 1 1> 0.009 274.2
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.010 316.6
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.016 167.9
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.016 205.7
Si (mp-149) <1 1 0> <1 1 0> 0.018 167.9
Si (mp-149) <1 1 1> <1 1 1> 0.019 205.7
Mg (mp-153) <0 0 1> <1 1 1> 0.020 274.2
InP (mp-20351) <1 0 0> <1 0 0> 0.020 316.6
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.020 205.7
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.021 356.2
C (mp-66) <1 0 0> <1 0 0> 0.021 316.6
Cu (mp-30) <1 1 0> <1 1 0> 0.024 56.0
Cu (mp-30) <1 1 1> <1 1 1> 0.026 68.6
Ni (mp-23) <1 0 0> <1 0 0> 0.030 158.3
Au (mp-81) <1 0 0> <1 0 0> 0.032 158.3
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.037 79.2
Ni (mp-23) <1 1 1> <1 1 1> 0.037 274.2
Au (mp-81) <1 1 0> <1 1 0> 0.038 223.9
InSb (mp-20012) <1 0 0> <1 0 0> 0.038 356.2
ZnO (mp-2133) <1 0 1> <1 1 0> 0.041 279.9
Ga2O3 (mp-886) <1 0 0> <1 1 1> 0.045 274.2
GaN (mp-804) <0 0 1> <1 0 0> 0.045 316.6
CdTe (mp-406) <1 0 0> <1 0 0> 0.047 356.2
Te2W (mp-22693) <1 0 1> <1 0 0> 0.050 197.9
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.050 316.6
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.054 316.6
C (mp-48) <1 0 1> <1 1 0> 0.058 335.9
ZnO (mp-2133) <1 1 0> <1 1 0> 0.065 335.9
SiC (mp-7631) <0 0 1> <1 1 0> 0.067 167.9
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.069 197.9
Ag (mp-124) <1 0 0> <1 0 0> 0.069 158.3
SiC (mp-11714) <0 0 1> <1 1 0> 0.070 167.9
TiO2 (mp-390) <0 0 1> <1 0 0> 0.075 356.2
Ni (mp-23) <1 1 0> <1 1 0> 0.076 335.9
Te2W (mp-22693) <1 0 0> <1 0 0> 0.076 197.9
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.079 316.6
CdS (mp-672) <0 0 1> <1 0 0> 0.079 316.6
Ag (mp-124) <1 1 0> <1 1 0> 0.081 223.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
69 43 43 -0 0 0
43 69 43 -0 0 0
43 43 69 -0 0 0
-0 -0 -0 52 0 0
0 0 0 0 52 -0
0 0 0 0 -0 52
Compliance Tensor Sij (10-12Pa-1)
28.4 -11 -11 0 0 0
-11 28.4 -11 0 0 0
-11 -11 28.4 0 0 0
0 0 0 19.2 0 0
0 0 0 0 19.2 0
0 0 0 0 0 19.2
Shear Modulus GV
36 GPa
Bulk Modulus KV
52 GPa
Shear Modulus GR
23 GPa
Bulk Modulus KR
52 GPa
Shear Modulus GVRH
30 GPa
Bulk Modulus KVRH
52 GPa
Elastic Anisotropy
2.81
Poisson's Ratio
0.26

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 -0.00000 -0.00000 0.05593 -0.00000 0.00000
0.00000 0.00000 0.00000 -0.00000 0.05593 -0.00000
-0.00000 -0.00000 0.00000 0.00000 -0.00000 0.05593
Piezoelectric Modulus ‖eijmax
0.05593 C/m2
Crystallographic Direction vmax
-0.37069
-0.89969
0.23052

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
86.41 -0.00 0.00
-0.00 86.41 -0.00
0.00 -0.00 86.41
Dielectric Tensor εij (total)
87.60 -0.00 0.00
-0.00 87.60 -0.00
0.00 -0.00 87.60
Polycrystalline dielectric constant εpoly
(electronic contribution)
28.80
Polycrystalline dielectric constant εpoly
(total)
28.80
Refractive Index n
5.37
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TiFeCoSi (mp-998971) 0.0000 0.027 4
TiFeCoAs (mp-998974) 0.0000 0.146 4
LiMgSbPd (mp-10179) 0.0000 0.067 4
MnGaFeCo (mp-999552) 0.0000 0.045 4
TiGaFeCo (mp-998964) 0.0000 0.000 4
Na3As (mp-8860) 0.0000 0.045 2
TbMg3 (mp-7381) 0.0000 0.000 2
Li3Tl (mp-7396) 0.0000 0.000 2
LiGa (mp-1307) 0.0000 0.000 2
Sr3In (mp-31349) 0.0000 0.125 2
MnCo2Si (mp-4492) 0.0000 0.000 3
Mn2AlCo (mp-13079) 0.0000 0.032 3
AlVFe2 (mp-5778) 0.0000 0.000 3
LuInPd2 (mp-12129) 0.0000 0.000 3
AlCrNi2 (mp-10885) 0.0000 0.131 3
Lu (mp-10190) 0.0000 0.136 1
Dy (mp-10751) 0.0000 0.139 1
Yb (mp-71) 0.0000 0.009 1
Rb (mp-70) 0.0000 0.000 1
Mo (mp-129) 0.0000 0.000 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 Cu_pv Sn_d
Final Energy/Atom
-3.3060 eV
Corrected Energy
-13.2242 eV
-13.2242 eV = -13.2242 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 103043
Submitted by
User remarks:
  • High pressure experimental phase
  • Copper lithium tin (1/2/1)

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)