material

LiGaI4

ID:

mp-567967

DOI:

10.17188/1274155


Tags: High pressure experimental phase Lithium tetraiodogallate

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
-0.753 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
4.03 g/cm3

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

Decomposes To
Stable
Band Gap
2.520 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
P21/c [14]
Hall
-P 2ybc
Point Group
2/m
Crystal System
monoclinic

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
CeO2 (mp-20194) <1 1 0> <0 0 1> 126.9
GaAs (mp-2534) <1 1 0> <0 0 1> 190.4
GaN (mp-804) <1 0 0> <0 0 1> 253.9
SiO2 (mp-6930) <1 0 0> <0 0 1> 253.9
DyScO3 (mp-31120) <1 1 0> <0 0 1> 63.5
ZnSe (mp-1190) <1 1 0> <0 0 1> 190.4
CdS (mp-672) <1 0 0> <0 0 1> 317.3
LiF (mp-1138) <1 1 0> <0 0 1> 190.4
YVO4 (mp-19133) <1 1 1> <0 0 1> 253.9
GaSe (mp-1943) <1 0 0> <1 0 1> 136.5
BN (mp-984) <1 1 0> <1 0 1> 136.5
BN (mp-984) <1 1 1> <1 0 0> 235.6
Al (mp-134) <1 1 0> <0 0 1> 190.4
AlN (mp-661) <1 0 0> <1 0 0> 235.6
AlN (mp-661) <1 0 1> <0 0 1> 317.3
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 253.9
SiC (mp-7631) <1 0 0> <1 0 0> 235.6
SiC (mp-7631) <1 1 0> <0 0 1> 253.9
AlN (mp-661) <1 1 0> <0 0 1> 253.9
AlN (mp-661) <1 1 1> <0 0 1> 253.9
CeO2 (mp-20194) <1 0 0> <1 0 0> 117.8
CeO2 (mp-20194) <1 1 1> <0 0 1> 317.3
GaN (mp-804) <1 1 0> <0 0 1> 253.9
DyScO3 (mp-31120) <0 1 0> <0 0 1> 317.3
DyScO3 (mp-31120) <1 0 0> <0 0 1> 190.4
GdScO3 (mp-5690) <0 1 0> <1 1 -1> 180.7
GdScO3 (mp-5690) <1 0 0> <0 0 1> 190.4
CdS (mp-672) <1 1 0> <0 1 0> 248.9
Mg (mp-153) <1 1 0> <0 0 1> 253.9
Ag (mp-124) <1 1 0> <0 0 1> 190.4
Bi2Te3 (mp-34202) <0 0 1> <1 0 1> 136.5
BN (mp-984) <0 0 1> <1 0 -1> 131.1
BN (mp-984) <1 0 0> <1 0 0> 117.8
GaP (mp-2490) <1 0 0> <1 1 -1> 180.7
GaP (mp-2490) <1 1 0> <0 0 1> 126.9
GaP (mp-2490) <1 1 1> <0 0 1> 317.3
InP (mp-20351) <1 1 0> <0 0 1> 190.4
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 317.3
TbScO3 (mp-31119) <0 1 0> <0 0 1> 317.3
TbScO3 (mp-31119) <1 0 0> <0 0 1> 190.4
TbScO3 (mp-31119) <1 1 0> <0 0 1> 63.5
SiC (mp-7631) <1 0 1> <1 0 0> 235.6
SiC (mp-7631) <1 1 1> <0 0 1> 253.9
MgO (mp-1265) <1 0 0> <1 0 0> 235.6
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 253.9
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 190.4
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 190.4
Mg (mp-153) <1 0 0> <0 0 1> 253.9
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 126.9
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 126.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
3 1 1 0 -1 0
1 2 2 0 0 0
1 2 16 0 -2 0
0 0 0 1 0 -0
-1 0 -2 0 2 0
0 0 0 -0 0 1
Compliance Tensor Sij (10-12Pa-1)
814.9 -670.4 95.1 0 540.8 0
-670.4 1207.3 -165.4 0 -645.9 0
95.1 -165.4 91.9 0 164.8 0
0 0 0 1099 0 262.2
540.8 -645.9 164.8 0 1118.4 0
0 0 0 262.2 0 1025
Shear Modulus GV
2 GPa
Bulk Modulus KV
3 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
2 GPa
Shear Modulus GVRH
1 GPa
Bulk Modulus KVRH
2 GPa
Elastic Anisotropy
9.19
Poisson's Ratio
0.26

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
SrMo(PO4)2 (mvc-3000) 0.5801 0.093 4
SrSb(PO4)2 (mvc-2723) 0.5983 0.102 4
SrNi(PO4)2 (mvc-15098) 0.5763 0.137 4
SrP2WO8 (mvc-3028) 0.5653 0.107 4
SrSn(PO4)2 (mvc-2773) 0.5474 0.121 4
TiO2 (mvc-11115) 0.7428 0.182 2
LiGaBr4 (mp-28326) 0.1718 0.000 3
LiAlCl4 (mp-22983) 0.3045 0.000 3
LiGaCl4 (mp-28341) 0.2706 0.000 3
LiInI4 (mp-541001) 0.2065 0.000 3
NaInI4 (mp-28570) 0.2316 0.000 3
Sr2ZnNi2(PO4)4 (mvc-15106) 0.7027 0.077 5
Li2VSO4F3 (mp-769602) 0.7200 0.086 5
Na3CaFe4(SiO3)8 (mp-698686) 0.6438 0.213 5
Na3CaSc3Zn(SiO3)8 (mp-720987) 0.7158 0.237 6
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 Ga_d I
Final Energy/Atom
-2.5902 eV
Corrected Energy
-62.1656 eV
-62.1656 eV = -62.1656 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 60850
Submitted by
User remarks:
  • High pressure experimental phase
  • Lithium tetraiodogallate

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)