material

LiCu2Sn

ID:

mp-569834

DOI:

10.17188/1268510


Tags: Lithium copper 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
-0.189 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
6.86 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
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]
Ni (mp-23) <1 1 1> <0 0 1> 0.000 64.0
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.001 303.9
CdTe (mp-406) <1 1 1> <0 0 1> 0.001 303.9
InSb (mp-20012) <1 1 1> <0 0 1> 0.004 303.9
Si (mp-149) <1 1 1> <0 0 1> 0.005 207.9
LiGaO2 (mp-5854) <0 1 0> <1 0 1> 0.005 329.2
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.006 207.9
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.011 112.0
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.020 271.9
NaCl (mp-22862) <1 0 0> <1 0 1> 0.026 292.6
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.028 223.9
KCl (mp-23193) <1 0 0> <1 0 1> 0.032 329.2
Ag (mp-124) <1 1 1> <0 0 1> 0.033 207.9
Al (mp-134) <1 1 1> <0 0 1> 0.034 112.0
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.034 144.0
SrTiO3 (mp-4651) <1 0 0> <1 1 1> 0.038 177.5
GaP (mp-2490) <1 1 1> <0 0 1> 0.040 207.9
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.043 207.9
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.046 255.9
MgO (mp-1265) <1 0 0> <0 0 1> 0.047 128.0
C (mp-48) <0 0 1> <0 0 1> 0.047 16.0
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.054 170.9
Ni (mp-23) <1 0 0> <0 0 1> 0.056 255.9
LiAlO2 (mp-3427) <1 1 0> <1 1 1> 0.060 236.7
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.062 319.9
AlN (mp-661) <1 1 0> <0 0 1> 0.065 191.9
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.069 207.9
MgO (mp-1265) <1 1 0> <0 0 1> 0.072 128.0
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.073 207.9
SiC (mp-11714) <1 1 0> <0 0 1> 0.073 271.9
LaF3 (mp-905) <1 0 0> <0 0 1> 0.074 159.9
PbS (mp-21276) <1 1 0> <0 0 1> 0.077 255.9
Au (mp-81) <1 1 1> <0 0 1> 0.081 207.9
C (mp-48) <1 1 1> <0 0 1> 0.088 239.9
Ga2O3 (mp-886) <1 0 1> <1 1 0> 0.089 227.9
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.093 175.9
AlN (mp-661) <0 0 1> <0 0 1> 0.094 112.0
PbS (mp-21276) <1 0 0> <0 0 1> 0.096 255.9
SiC (mp-8062) <1 1 1> <0 0 1> 0.099 303.9
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.108 207.9
TePb (mp-19717) <1 1 1> <0 0 1> 0.111 303.9
TiO2 (mp-2657) <1 0 1> <1 0 1> 0.111 256.0
WSe2 (mp-1821) <1 1 0> <0 0 1> 0.131 255.9
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.136 263.1
SiO2 (mp-6930) <1 1 1> <0 0 1> 0.138 159.9
Cu (mp-30) <1 1 1> <0 0 1> 0.145 207.9
TeO2 (mp-2125) <0 0 1> <1 0 1> 0.145 292.6
AlN (mp-661) <1 0 0> <1 1 1> 0.146 236.7
ZnSe (mp-1190) <1 0 0> <1 0 1> 0.147 292.6
GaN (mp-804) <0 0 1> <0 0 1> 0.149 64.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
116 43 35 -0 0 0
43 116 35 0 0 0
35 35 233 0 -0 0
-0 -0 0 36 0 -0
0 -0 -0 0 36 -0
0 0 0 0 0 37
Compliance Tensor Sij (10-12Pa-1)
10.1 -3.4 -1 0 0 0
-3.4 10.1 -1 0 0 0
-1 -1 4.6 0 0 0
0 0 0 27.6 0 0
0 0 0 0 27.6 0
0 0 0 0 0 27.1
Shear Modulus GV
45 GPa
Bulk Modulus KV
77 GPa
Shear Modulus GR
41 GPa
Bulk Modulus KR
72 GPa
Shear Modulus GVRH
43 GPa
Bulk Modulus KVRH
74 GPa
Elastic Anisotropy
0.65
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
21
U Values
--
Pseudopotentials
VASP PAW: Li_sv Cu_pv Sn_d
Final Energy/Atom
-3.7179 eV
Corrected Energy
-29.7430 eV
-29.7430 eV = -29.7430 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 150602

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)