material

AlCl3

ID:

mp-25469

DOI:

10.17188/1200629


Tags: Aluminium chloride

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
-1.950 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
2.22 g/cm3

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

Decomposes To
Stable
Band Gap
5.263 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
C2/m [12]
Hall
-C 2y
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]
DyScO3 (mp-31120) <0 0 1> <0 1 0> 0.000 344.9
MgO (mp-1265) <1 1 1> <0 0 1> 0.001 62.9
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.001 188.6
AlN (mp-661) <0 0 1> <0 1 0> 0.003 344.9
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.003 125.8
ZrO2 (mp-2858) <0 0 1> <0 1 0> 0.004 306.6
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.004 188.6
WS2 (mp-224) <0 0 1> <0 1 0> 0.005 306.6
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.005 306.6
TiO2 (mp-390) <1 0 1> <1 0 -1> 0.005 78.8
ZnO (mp-2133) <1 1 1> <0 1 0> 0.006 344.9
GaSe (mp-1943) <1 0 0> <0 1 0> 0.006 268.3
LiAlO2 (mp-3427) <0 0 1> <0 1 0> 0.006 306.6
Mg (mp-153) <0 0 1> <0 1 0> 0.007 306.6
CaF2 (mp-2741) <1 1 0> <0 1 0> 0.007 344.9
GaP (mp-2490) <1 1 0> <0 1 0> 0.007 344.9
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 0.008 153.3
YAlO3 (mp-3792) <0 1 0> <1 0 -1> 0.008 78.8
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.008 138.8
TeO2 (mp-2125) <1 1 0> <0 1 1> 0.009 294.5
MoSe2 (mp-1634) <1 0 1> <1 0 0> 0.009 208.2
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.009 62.9
LiF (mp-1138) <1 1 0> <0 1 0> 0.009 191.6
GaN (mp-804) <1 0 0> <1 0 -1> 0.009 236.3
KP(HO2)2 (mp-23959) <1 1 1> <1 0 -1> 0.012 157.5
CdWO4 (mp-19387) <0 1 0> <1 1 -1> 0.012 262.8
ZrO2 (mp-2858) <0 1 0> <0 1 0> 0.013 191.6
LiGaO2 (mp-5854) <0 0 1> <0 1 0> 0.016 191.6
C (mp-66) <1 0 0> <1 0 -1> 0.017 315.0
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.018 317.1
Ge (mp-32) <1 1 0> <0 1 0> 0.019 191.6
CdWO4 (mp-19387) <1 0 1> <0 1 1> 0.020 220.9
NdGaO3 (mp-3196) <1 0 0> <0 1 0> 0.020 344.9
PbS (mp-21276) <1 0 0> <0 0 1> 0.022 251.5
Al (mp-134) <1 0 0> <0 1 1> 0.023 147.3
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.024 125.8
Mg (mp-153) <1 0 0> <1 0 -1> 0.025 236.3
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.025 125.8
KTaO3 (mp-3614) <1 0 0> <0 1 1> 0.026 147.3
TiO2 (mp-2657) <1 0 0> <0 1 0> 0.027 191.6
Bi2Te3 (mp-34202) <0 0 1> <1 0 -1> 0.027 236.3
AlN (mp-661) <1 1 0> <0 1 0> 0.029 191.6
MgO (mp-1265) <1 1 0> <1 0 -1> 0.030 78.8
NaCl (mp-22862) <1 1 0> <1 1 0> 0.031 317.1
CaCO3 (mp-3953) <1 0 1> <0 1 0> 0.031 268.3
NaCl (mp-22862) <1 0 0> <0 1 1> 0.033 294.5
GaAs (mp-2534) <1 1 0> <0 1 0> 0.034 191.6
Ni (mp-23) <1 1 0> <1 0 -1> 0.037 157.5
BN (mp-984) <1 1 1> <0 1 0> 0.039 306.6
ZnO (mp-2133) <1 1 0> <1 0 0> 0.040 208.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
2 -0 0 0 -0 0
-0 60 18 0 0 0
0 18 59 0 -0 0
0 0 0 21 0 -0
-0 0 -0 0 0 0
0 0 0 -0 0 0
Compliance Tensor Sij (10-12Pa-1)
827.9 2.1 -0.4 0 1159.1 0
2.1 18.5 -5.5 0 -9 0
-0.4 -5.5 18.6 0 17 0
0 0 0 48.4 0 3.2
1159.1 -9 17 0 5598.5 0
0 0 0 3.2 0 5095.3
Shear Modulus GV
11 GPa
Bulk Modulus KV
17 GPa
Shear Modulus GR
0 GPa
Bulk Modulus KR
1 GPa
Shear Modulus GVRH
6 GPa
Bulk Modulus KVRH
9 GPa
Elastic Anisotropy
140.69
Poisson's Ratio
0.24

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
3.01 -0.02 -0.08
-0.02 2.98 -0.14
-0.08 -0.14 2.55
Dielectric Tensor εij (total)
6.47 -0.15 -0.52
-0.15 6.29 -0.95
-0.52 -0.95 3.30
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.85
Polycrystalline dielectric constant εpoly
(total)
5.35
Refractive Index n
1.69
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
63
U Values
--
Pseudopotentials
VASP PAW: Al Cl
Final Energy/Atom
-3.8271 eV
Corrected Energy
-30.6170 eV
-30.6170 eV = -30.6170 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 39566

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)