material

AlClO

ID:

mp-27863

DOI:

10.17188/1202036


Tags: Aluminium oxide 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
-2.786 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
2.64 g/cm3

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

Decomposes To
Stable
Band Gap
5.588 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
Pmmn [59]
Hall
P 2 2ab 1ab
Point Group
mmm
Crystal System
orthorhombic

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]
Te2W (mp-22693) <1 0 0> <0 1 1> 0.000 293.2
MoSe2 (mp-1634) <1 1 1> <0 1 0> 0.007 269.3
C (mp-48) <1 1 1> <0 1 0> 0.010 134.6
GaSe (mp-1943) <0 0 1> <0 0 1> 0.010 150.9
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.011 205.7
LiTaO3 (mp-3666) <1 0 0> <0 1 0> 0.012 296.2
Fe2O3 (mp-24972) <0 0 1> <1 0 1> 0.013 232.4
GaN (mp-804) <1 1 1> <0 0 1> 0.015 243.7
Te2W (mp-22693) <0 0 1> <0 1 0> 0.017 107.7
Ni (mp-23) <1 1 0> <1 0 0> 0.017 155.5
YVO4 (mp-19133) <1 1 0> <0 1 0> 0.018 323.2
LiGaO2 (mp-5854) <0 1 1> <0 1 0> 0.018 215.4
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.020 155.5
InP (mp-20351) <1 1 1> <1 1 0> 0.021 123.4
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.021 93.3
CdS (mp-672) <1 1 0> <1 0 0> 0.022 248.8
ZnO (mp-2133) <0 0 1> <0 0 1> 0.025 150.9
Cu (mp-30) <1 1 1> <1 0 1> 0.027 232.4
BN (mp-984) <1 0 0> <1 0 0> 0.027 155.5
GaTe (mp-542812) <0 0 1> <1 0 0> 0.027 155.5
GaP (mp-2490) <1 1 0> <0 1 1> 0.032 88.0
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.032 243.7
PbS (mp-21276) <1 0 0> <1 0 0> 0.033 217.7
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.034 220.5
CaF2 (mp-2741) <1 1 0> <0 1 1> 0.037 88.0
Mg (mp-153) <1 0 0> <0 1 0> 0.037 80.8
WS2 (mp-224) <1 1 0> <0 0 1> 0.038 313.3
MgO (mp-1265) <1 0 0> <0 1 1> 0.041 88.0
Ga2O3 (mp-886) <1 1 0> <0 1 0> 0.043 296.2
TiO2 (mp-390) <0 0 1> <0 1 0> 0.044 215.4
MoS2 (mp-1434) <1 0 1> <0 1 0> 0.045 134.6
GdScO3 (mp-5690) <1 0 1> <1 1 0> 0.046 164.6
Mg (mp-153) <0 0 1> <0 0 1> 0.046 34.8
Ga2O3 (mp-886) <0 1 0> <1 1 1> 0.049 213.7
MgF2 (mp-1249) <1 1 1> <1 0 1> 0.051 298.7
WS2 (mp-224) <1 0 1> <0 1 0> 0.052 188.5
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.052 243.7
Mg (mp-153) <1 1 0> <0 1 0> 0.053 269.3
LiNbO3 (mp-3731) <1 1 1> <0 1 1> 0.054 263.9
CdS (mp-672) <0 0 1> <0 0 1> 0.057 46.4
Mg (mp-153) <1 0 1> <0 1 1> 0.060 146.6
TiO2 (mp-2657) <1 0 1> <1 0 1> 0.060 99.6
AlN (mp-661) <1 1 1> <0 0 1> 0.061 255.3
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.069 174.1
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.070 185.7
Al2O3 (mp-1143) <0 0 1> <1 1 0> 0.072 41.1
KCl (mp-23193) <1 1 0> <0 1 1> 0.073 58.6
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.075 174.1
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.076 123.4
WS2 (mp-224) <1 0 0> <0 1 1> 0.083 88.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
176 2 61 0 0 0
2 4 1 0 0 0
61 1 184 0 0 0
0 0 0 2 0 0
0 0 0 0 86 0
0 0 0 0 0 2
Compliance Tensor Sij (10-12Pa-1)
6.4 -2 -2.1 0 0 0
-2 271.6 -1.4 0 0 0
-2.1 -1.4 6.2 0 0 0
0 0 0 432.3 0 0
0 0 0 0 11.7 0
0 0 0 0 0 468.7
Shear Modulus GV
38 GPa
Bulk Modulus KV
55 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
4 GPa
Shear Modulus GVRH
21 GPa
Bulk Modulus KVRH
29 GPa
Elastic Anisotropy
58.32
Poisson's Ratio
0.21

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
32
U Values
--
Pseudopotentials
VASP PAW: O Al Cl
Final Energy/Atom
-5.8647 eV
Corrected Energy
-36.5929 eV
-36.5929 eV = -35.1883 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 27812

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)