material

AlI3

ID:

mp-30930

DOI:

10.17188/1205272

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

Tags: High pressure experimental phase Aluminium iodide

Material Details

Final Magnetic Moment
-0.007 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
-0.672 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 ↑ ↓

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:
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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
KPS3 (mp-8267) 0.6262 0.000 3
CsPS3 (mp-504838) 0.6494 0.000 3
CSCl2 (mp-554711) 0.3345 0.213 3
TlPS3 (mp-8249) 0.5954 0.000 3
RbPS3 (mp-556953) 0.6206 0.000 3
Ge2C2(SeF2)3 (mp-541146) 0.7395 0.349 4
BH3 (mp-634117) 0.3091 0.000 2
AlBr3 (mp-23288) 0.2025 0.000 2
InI3 (mp-567789) 0.2885 0.000 2
GaBr3 (mp-30953) 0.1962 0.000 2
GaI3 (mp-30954) 0.1045 0.000 2
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: 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
Submitted by
User remarks:
  • High pressure experimental phase
  • Aluminium 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)