material

LiIn

ID:

mp-22460

DOI:

10.17188/1198301


Tags: High pressure experimental phase Indium lithium (1/1)

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
FM
Formation Energy / Atom
-0.270 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
4.92 g/cm3

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

Decomposes To
Stable
Band Gap
0.041 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
Fd3m [227]
Hall
F 4d 2 3 1d
Point Group
m3m
Crystal System
cubic
We have not yet calculated a detailed bandstructure for this material

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
AlN (mp-661) <1 0 0> <1 1 1> 247.4
CeO2 (mp-20194) <1 0 0> <1 0 0> 238.0
CeO2 (mp-20194) <1 1 1> <1 1 0> 269.3
GaAs (mp-2534) <1 1 1> <1 0 0> 285.6
BaF2 (mp-1029) <1 0 0> <1 0 0> 190.4
SiO2 (mp-6930) <1 1 1> <1 1 0> 202.0
ZnSe (mp-1190) <1 1 0> <1 1 0> 134.6
KTaO3 (mp-3614) <1 1 0> <1 1 0> 67.3
KTaO3 (mp-3614) <1 1 1> <1 1 1> 82.5
GaAs (mp-2534) <1 1 0> <1 1 0> 134.6
GaN (mp-804) <0 0 1> <1 0 0> 238.0
GaN (mp-804) <1 1 0> <1 1 0> 269.3
DyScO3 (mp-31120) <0 1 1> <1 1 0> 269.3
DyScO3 (mp-31120) <1 0 1> <1 1 1> 164.9
InAs (mp-20305) <1 0 0> <1 0 0> 190.4
ZnSe (mp-1190) <1 1 1> <1 0 0> 285.6
CdS (mp-672) <0 0 1> <1 1 1> 247.4
CdS (mp-672) <1 0 0> <1 0 0> 142.8
CdS (mp-672) <1 1 0> <1 1 0> 202.0
LiF (mp-1138) <1 1 1> <1 0 0> 142.8
Ag (mp-124) <1 1 0> <1 1 0> 202.0
BN (mp-984) <0 0 1> <1 0 0> 333.2
BN (mp-984) <1 0 0> <1 0 0> 238.0
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 247.4
MoS2 (mp-1434) <0 0 1> <1 0 0> 238.0
Al (mp-134) <1 1 0> <1 1 0> 67.3
Al (mp-134) <1 1 1> <1 1 1> 82.5
SiC (mp-7631) <0 0 1> <1 0 0> 333.2
MgO (mp-1265) <1 0 0> <1 0 0> 238.0
MgO (mp-1265) <1 1 0> <1 1 0> 202.0
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 238.0
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 202.0
TiO2 (mp-2657) <0 0 1> <1 0 0> 190.4
GdScO3 (mp-5690) <0 1 1> <1 1 1> 164.9
GdScO3 (mp-5690) <1 0 1> <1 1 1> 164.9
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 238.0
C (mp-66) <1 1 0> <1 1 0> 202.0
Mg (mp-153) <0 0 1> <1 0 0> 238.0
Mg (mp-153) <1 1 0> <1 1 0> 269.3
Mg (mp-153) <1 1 1> <1 0 0> 238.0
PbS (mp-21276) <1 1 0> <1 1 0> 202.0
PbS (mp-21276) <1 1 1> <1 1 1> 247.4
GaP (mp-2490) <1 0 0> <1 0 0> 238.0
GaP (mp-2490) <1 1 0> <1 1 0> 134.6
GaP (mp-2490) <1 1 1> <1 1 0> 269.3
InP (mp-20351) <1 1 0> <1 1 0> 202.0
InP (mp-20351) <1 1 1> <1 1 1> 247.4
TbScO3 (mp-31119) <1 0 1> <1 1 1> 164.9
PbS (mp-21276) <1 0 0> <1 0 0> 190.4
Ni (mp-23) <1 1 0> <1 0 0> 238.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
-16 67 67 0 0 0
67 -16 67 0 0 0
67 67 -16 0 0 0
0 0 0 11 0 0
0 0 0 0 11 0
0 0 0 0 0 11
Compliance Tensor Sij (10-12Pa-1)
-5.2 6.8 6.8 0 0 0
6.8 -5.2 6.8 0 0 0
6.8 6.8 -5.2 0 0 0
0 0 0 94.1 0 0
0 0 0 0 94.1 0
0 0 0 0 0 94.1
Shear Modulus GV
-10 GPa
Bulk Modulus KV
40 GPa
Shear Modulus GR
21 GPa
Bulk Modulus KR
40 GPa
Shear Modulus GVRH
5 GPa
Bulk Modulus KVRH
40 GPa
Elastic Anisotropy
-7.43
Poisson's Ratio
0.43

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LaInCu2 (mp-20491) 0.0000 0.017 3
Li2InAu (mp-30392) 0.0000 0.000 3
DyInPd2 (mp-30606) 0.0000 0.000 3
Li2MgPb (mp-30758) 0.0000 0.000 3
PrMg2Ag (mp-11234) 0.0000 0.092 3
VFeCoGe (mp-1063914) 0.0000 0.000 4
TiFeCoSb (mp-998973) 0.0000 0.198 4
TiAlFeCo (mp-998980) 0.0000 0.000 4
TiFeCoGe (mp-1018012) 0.0000 0.026 4
VFeCoAs (mp-1066006) 0.0000 0.196 4
Rb3Pb (mp-974832) 0.0000 0.115 2
Ca3In (mp-20581) 0.0000 0.065 2
Ti3Al (mp-999027) 0.0000 0.119 2
TbH3 (mp-999123) 0.0000 0.062 2
TbMg3 (mp-7381) 0.0000 0.000 2
Cu (mp-998890) 0.0000 0.035 1
Kr (mp-974400) 0.0000 0.002 1
H2 (mp-632250) 0.0000 0.000 1
Ge (mp-998883) 0.0000 0.346 1
U (mp-108) 0.0000 0.280 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
-2.5860 eV
Corrected Energy
-10.3441 eV
-10.3441 eV = -10.3441 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 639882
  • 639876
  • 51960
  • 51959
  • 639883
  • 639880
Submitted by
User remarks:
  • High pressure experimental phase
  • Indium lithium (1/1)

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)