material

AlI3

ID:

mp-30930

DOI:

10.17188/1205272

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in c lattice parameter during relaxation.
  3. Large change in volume during relaxation.

Tags: Aluminium iodide

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
Unknown
Formation Energy / Atom
-0.672 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
3.20 g/cm3

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

Decomposes To
Stable
Band Gap
3.258 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 ↑ ↓

  • 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]
LiF (mp-1138) <1 0 0> <0 1 0> 0.000 250.7
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.001 261.8
KTaO3 (mp-3614) <1 1 0> <1 0 1> 0.001 254.2
SiC (mp-11714) <1 1 1> <0 0 1> 0.001 275.3
Al (mp-134) <1 1 0> <1 0 1> 0.001 254.2
GaN (mp-804) <1 0 1> <1 1 0> 0.001 152.7
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.002 206.5
Cu (mp-30) <1 0 0> <0 0 1> 0.002 206.5
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.002 206.5
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.003 261.8
TiO2 (mp-390) <1 1 0> <1 0 0> 0.004 261.8
InSb (mp-20012) <1 1 0> <1 0 1> 0.004 127.1
CdTe (mp-406) <1 1 0> <1 0 1> 0.005 127.1
SiC (mp-11714) <1 1 0> <0 0 1> 0.005 275.3
C (mp-66) <1 0 0> <0 0 1> 0.007 206.5
Fe2O3 (mp-24972) <1 0 0> <1 0 -1> 0.007 277.3
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.008 206.5
MgO (mp-1265) <1 0 0> <0 0 1> 0.009 275.3
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.009 261.8
TiO2 (mp-390) <1 1 1> <0 0 1> 0.010 275.3
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.010 206.5
InAs (mp-20305) <1 0 0> <1 0 -1> 0.011 184.9
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.011 174.5
ZnTe (mp-2176) <1 0 0> <1 0 -1> 0.011 184.9
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.012 261.8
GaSe (mp-1943) <0 0 1> <0 1 0> 0.015 125.4
TePb (mp-19717) <1 0 0> <1 0 0> 0.016 87.3
SiC (mp-8062) <1 0 0> <1 0 0> 0.016 174.5
MgF2 (mp-1249) <1 1 0> <1 0 -1> 0.016 184.9
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.016 87.3
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.017 261.8
TePb (mp-19717) <1 1 0> <1 0 1> 0.018 127.1
CsI (mp-614603) <1 1 0> <1 0 1> 0.019 254.2
AlN (mp-661) <0 0 1> <1 0 0> 0.019 261.8
Bi2Te3 (mp-34202) <0 0 1> <1 0 1> 0.020 254.2
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.020 206.5
PbS (mp-21276) <1 0 0> <1 0 -1> 0.021 184.9
CdS (mp-672) <1 0 0> <1 0 0> 0.021 87.3
CdTe (mp-406) <1 0 0> <1 0 0> 0.021 87.3
KTaO3 (mp-3614) <1 1 1> <1 0 -1> 0.021 277.3
InSb (mp-20012) <1 0 0> <1 0 0> 0.022 87.3
Al (mp-134) <1 1 1> <1 0 -1> 0.022 277.3
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.023 87.3
CeO2 (mp-20194) <1 1 1> <1 0 1> 0.025 254.2
Si (mp-149) <1 1 1> <1 0 1> 0.026 254.2
InP (mp-20351) <1 0 0> <1 0 0> 0.027 174.5
SiO2 (mp-6930) <1 0 1> <1 0 -1> 0.028 277.3
ZnO (mp-2133) <0 0 1> <1 0 0> 0.030 261.8
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.030 137.7
TiO2 (mp-2657) <1 0 1> <1 1 1> 0.031 178.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
2 -0 1 0 -0 0
-0 1 0 0 0 0
1 0 4 0 -0 0
0 0 0 1 0 0
-0 0 -0 0 1 0
0 0 0 0 0 1
Compliance Tensor Sij (10-12Pa-1)
636 83 -144.3 0 255.9 0
83 1252.1 -31.9 0 -77.8 0
-144.3 -31.9 280.5 0 42.7 0
0 0 0 1871.2 0 -174.8
255.9 -77.8 42.7 0 1427.5 0
0 0 0 -174.8 0 1243
Shear Modulus GV
1 GPa
Bulk Modulus KV
1 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
1 GPa
Shear Modulus GVRH
1 GPa
Bulk Modulus KVRH
1 GPa
Elastic Anisotropy
2.22
Poisson's Ratio
0.13

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: Al I
Final Energy/Atom
-2.7487 eV
Corrected Energy
-43.9787 eV
-43.9787 eV = -43.9787 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 391247

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)