material

Li3In
ID:

mp-867226
DOI:

10.17188/1311890

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
-0.249 eV

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

Energy Above Hull / Atom
< 0.001 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
3.06 g/cm3

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

Decomposes To
Li2In + Li13In3
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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

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]
Ge (mp-32) <1 1 0> <1 1 0> 0.000 187.7
Ge (mp-32) <1 1 1> <1 1 1> 0.000 229.9
Ni (mp-23) <1 0 0> <1 0 0> 0.000 221.2
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.001 76.6
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.001 306.5
InP (mp-20351) <1 0 0> <1 0 0> 0.001 176.9
GaAs (mp-2534) <1 1 0> <1 1 0> 0.002 187.7
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.002 44.2
GaAs (mp-2534) <1 1 1> <1 1 1> 0.002 229.9
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.002 353.9
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.002 306.5
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.003 309.7
AlN (mp-661) <0 0 1> <1 1 1> 0.004 76.6
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.004 221.2
Cu (mp-30) <1 0 0> <1 0 0> 0.004 221.2
InSb (mp-20012) <1 0 0> <1 0 0> 0.004 44.2
LiF (mp-1138) <1 1 0> <1 1 0> 0.005 187.7
InSb (mp-20012) <1 1 0> <1 1 0> 0.005 62.6
InSb (mp-20012) <1 1 1> <1 1 1> 0.006 76.6
CdTe (mp-406) <1 0 0> <1 0 0> 0.007 44.2
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.007 187.7
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.007 187.7
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.007 229.9
CdTe (mp-406) <1 1 0> <1 1 0> 0.008 62.6
CdTe (mp-406) <1 1 1> <1 1 1> 0.008 76.6
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.010 76.6
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.011 176.9
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.015 309.7
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.015 309.7
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.017 221.2
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.019 250.2
ZnO (mp-2133) <0 0 1> <1 1 0> 0.021 187.7
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.023 353.9
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.024 125.1
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.026 221.2
SiC (mp-8062) <1 1 1> <1 1 1> 0.027 229.9
PbSe (mp-2201) <1 0 0> <1 0 0> 0.029 353.9
C (mp-48) <0 0 1> <1 0 0> 0.033 221.2
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.034 125.1
Si (mp-149) <1 1 0> <1 1 0> 0.036 125.1
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.038 265.4
GaSb (mp-1156) <1 0 0> <1 0 0> 0.041 353.9
Au (mp-81) <1 0 0> <1 0 0> 0.042 88.5
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.045 309.7
GaP (mp-2490) <1 1 1> <1 0 0> 0.046 265.4
Mg (mp-153) <0 0 1> <1 1 0> 0.048 312.8
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.048 229.9
C (mp-66) <1 0 0> <1 0 0> 0.049 221.2
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.049 353.9
Mg (mp-153) <1 0 0> <1 1 0> 0.049 250.2
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
30 23 23 0 0 0
23 30 23 0 0 0
23 23 30 0 0 0
0 0 0 26 0 0
0 0 0 0 26 0
0 0 0 0 0 26
Compliance Tensor Sij (10-12Pa-1)
92.9 -39.8 -39.8 0 0 0
-39.8 92.9 -39.8 0 0 0
-39.8 -39.8 92.9 0 0 0
0 0 0 39.1 0 0
0 0 0 0 39.1 0
0 0 0 0 0 39.1
Shear Modulus GV
17 GPa
Bulk Modulus KV
25 GPa
Shear Modulus GR
8 GPa
Bulk Modulus KR
25 GPa
Shear Modulus GVRH
12 GPa
Bulk Modulus KVRH
25 GPa
Elastic Anisotropy
5.93
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
YPaTc2 (mp-979437) 0.0000 0.000 3
TmLuMg2 (mp-865210) 0.0000 0.003 3
Tm2GaOs (mp-865339) 0.0000 0.000 3
Li2HgAu (mp-865714) 0.0000 0.000 3
TmPaTc2 (mp-865788) 0.0000 0.000 3
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSnAu (mp-7554) 0.0000 0.063 4
LiMgSbPt (mp-571584) 0.0000 0.080 4
LiMgSbPd (mp-10179) 0.0000 0.067 4
LiMgSnPt (mp-11806) 0.0000 0.000 4
ZnSb3 (mp-971763) 0.0000 0.283 2
SmRe3 (mp-978554) 0.0000 0.462 2
Rb3Co (mp-975050) 0.0000 0.879 2
Li3Nd (mp-976264) 0.0000 0.196 2
Rb3Pr (mp-974828) 0.0000 0.591 2
Br (mp-673171) 0.0000 0.616 1
Ti (mp-73) 0.0000 0.114 1
I (mp-684663) 0.0000 0.455 1
Cr (mp-90) 0.0000 0.000 1
Bi (mp-568610) 0.0000 0.153 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 In_d
Final Energy/Atom
-2.3610 eV
Corrected Energy
-9.4442 eV
-9.4442 eV = -9.4442 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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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)