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
Li13In3 + Li2In
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
We have not yet calculated a detailed bandstructure for this material
  • 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

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiMgSnPt (mp-11806) 0.0000 0.000 4
AlVFeCo (mp-1008530) 0.0000 0.028 4
TiFeCoAs (mp-998974) 0.0000 0.134 4
LiMgSnAu (mp-7554) 0.0000 0.063 4
MnGaFeCo (mp-999552) 0.0000 0.045 4
Na3Pu (mp-1006151) 0.0000 0.548 2
Li3Ge (mp-867342) 0.0000 0.007 2
SmAg3 (mp-862736) 0.0000 0.000 2
ZnHg3 (mp-971757) 0.0000 0.126 2
V3Cu (mp-979283) 0.0000 0.155 2
Lu2RuIr (mp-865321) 0.0000 0.000 3
Pm2RuAu (mp-863733) 0.0000 0.000 3
Y2RuPd (mp-866166) 0.0000 0.000 3
NbZnRu2 (mp-864840) 0.0000 0.000 3
Y2ZnIr (mp-865659) 0.0000 0.000 3
Ta (mp-50) 0.0000 0.000 1
Bi (mp-568610) 0.0000 0.137 1
Cr (mp-90) 0.0000 0.000 1
I (mp-684663) 0.0000 0.455 1
Tl (mp-39) 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
28
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)