material

LiScI3

ID:

mp-28835

DOI:

10.17188/1202880


Tags: High pressure experimental phase Lithium scandium(II) iodide

Material Details

Final Magnetic Moment
0.005 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
-1.121 eV

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

Energy Above Hull / Atom
0.048 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
4.42 g/cm3

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

Decomposes To
Sc12I25 + LiI + Sc
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
P6c2 [188]
Hall
P 6c 2
Point Group
6m2
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 ↑ ↓

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
C (mp-48) <0 0 1> <0 0 1> 0.004 194.1
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.010 200.8
Mg (mp-153) <0 0 1> <0 0 1> 0.011 339.7
YAlO3 (mp-3792) <1 1 0> <1 0 1> 0.013 279.2
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.016 194.1
GaN (mp-804) <1 0 0> <0 0 1> 0.017 339.7
MgF2 (mp-1249) <1 0 1> <1 0 1> 0.017 209.4
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.025 194.1
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.027 339.7
WS2 (mp-224) <0 0 1> <0 0 1> 0.027 339.7
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.029 250.9
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.037 242.6
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.038 194.1
TiO2 (mp-390) <1 1 0> <1 1 0> 0.039 260.8
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.039 194.1
GaN (mp-804) <0 0 1> <0 0 1> 0.043 145.6
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.045 339.7
Mg (mp-153) <1 0 1> <1 0 1> 0.045 209.4
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.045 339.7
TePb (mp-19717) <1 1 0> <0 0 1> 0.049 242.6
LaF3 (mp-905) <1 1 0> <1 0 1> 0.052 279.2
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.064 194.1
Al (mp-134) <1 1 1> <0 0 1> 0.064 194.1
LiGaO2 (mp-5854) <0 1 0> <1 1 0> 0.069 260.8
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.071 250.9
AlN (mp-661) <1 1 0> <1 0 0> 0.075 301.1
TiO2 (mp-390) <1 0 0> <0 0 1> 0.079 145.6
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.080 339.7
ZnO (mp-2133) <1 1 1> <1 0 0> 0.082 250.9
Mg (mp-153) <1 0 0> <0 0 1> 0.084 339.7
Al (mp-134) <1 1 0> <1 0 0> 0.085 301.1
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.087 301.1
InAs (mp-20305) <1 1 1> <0 0 1> 0.093 194.1
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.094 301.1
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.103 194.1
LiAlO2 (mp-3427) <1 1 0> <1 0 1> 0.107 139.6
GaN (mp-804) <1 0 1> <1 1 0> 0.107 173.9
Ni (mp-23) <1 1 1> <0 0 1> 0.111 145.6
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.112 194.1
GaN (mp-804) <1 1 1> <1 0 0> 0.118 150.6
C (mp-66) <1 1 1> <0 0 1> 0.122 194.1
CdS (mp-672) <0 0 1> <0 0 1> 0.124 194.1
CdWO4 (mp-19387) <0 0 1> <1 1 1> 0.128 298.7
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.128 250.9
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.133 250.9
TiO2 (mp-390) <0 0 1> <0 0 1> 0.141 145.6
GaSe (mp-1943) <0 0 1> <1 0 0> 0.142 50.2
BN (mp-984) <1 1 1> <1 1 1> 0.145 99.6
SiO2 (mp-6930) <1 1 1> <1 0 1> 0.151 209.4
CdTe (mp-406) <1 1 0> <0 0 1> 0.154 242.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
27 8 9 0 0 -0
8 27 9 0 0 -0
9 9 42 0 0 -0
-0 -0 0 11 -0 0
0 0 0 -0 11 -0
-0 -0 -0 0 0 10
Compliance Tensor Sij (10-12Pa-1)
41.9 -10.4 -6.5 0 0 0
-10.4 41.9 -6.5 0 0 0
-6.5 -6.5 26.4 0 0 0
0 0 0 90 0 0
0 0 0 0 90 0
0 0 0 0 0 104.5
Shear Modulus GV
11 GPa
Bulk Modulus KV
16 GPa
Shear Modulus GR
11 GPa
Bulk Modulus KR
16 GPa
Shear Modulus GVRH
11 GPa
Bulk Modulus KVRH
16 GPa
Elastic Anisotropy
0.17
Poisson's Ratio
0.22

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ag2Br3 (mp-862982) 0.6384 0.020 2
Zr3N2 (mp-866083) 0.6481 0.016 2
Pu3O2 (mp-867185) 0.6664 0.193 2
Ti3Se4 (mp-9227) 0.5531 0.000 2
V3S4 (mp-799) 0.6359 0.000 2
Nb3FeS6 (mp-22613) 0.7189 0.001 3
Nb3VS6 (mp-15958) 0.7153 0.000 3
FeAgTe2 (mp-29659) 0.7110 0.302 3
LiIO3 (mp-545343) 0.6226 0.248 3
Hf5ZrTe8 (mp-678358) 0.6624 0.000 3
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 Sc_sv I
Final Energy/Atom
-3.6814 eV
Corrected Energy
-36.8141 eV
-36.8141 eV = -36.8141 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 73339
Submitted by
User remarks:
  • High pressure experimental phase
  • Lithium scandium(II) iodide

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)