material

AlBr3

ID:

mp-23288

DOI:

10.17188/1199395

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

Tags: Aluminium bromide Dialuminium bromide

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
-1.122 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
2.65 g/cm3

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

Decomposes To
Stable
Band Gap
4.097 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]
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.001 256.0
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.001 256.0
C (mp-66) <1 0 0> <1 0 0> 0.001 256.0
BN (mp-984) <0 0 1> <1 1 0> 0.002 245.4
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.002 256.0
TiO2 (mp-390) <0 0 1> <1 0 -1> 0.002 291.5
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.002 179.9
NaCl (mp-22862) <1 0 0> <1 0 0> 0.003 256.0
GaSe (mp-1943) <0 0 1> <0 0 1> 0.003 299.8
DyScO3 (mp-31120) <1 1 1> <0 1 1> 0.003 213.2
ZnO (mp-2133) <1 1 1> <1 0 0> 0.003 256.0
Mg (mp-153) <1 0 0> <0 0 1> 0.003 299.8
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.003 256.0
TbScO3 (mp-31119) <1 1 1> <0 1 1> 0.003 213.2
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.004 256.0
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.004 256.0
C (mp-48) <0 0 1> <0 1 0> 0.004 264.4
LiGaO2 (mp-5854) <1 1 0> <1 0 -1> 0.005 97.2
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.005 256.0
C (mp-48) <1 1 1> <0 0 1> 0.006 239.8
TiO2 (mp-390) <1 0 0> <1 0 -1> 0.006 291.5
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.007 256.0
Ni (mp-23) <1 1 0> <1 0 -1> 0.008 291.5
AlN (mp-661) <0 0 1> <0 1 1> 0.008 213.2
GdScO3 (mp-5690) <1 1 1> <0 1 1> 0.009 213.2
Fe2O3 (mp-24972) <1 0 1> <1 0 1> 0.009 221.9
GaN (mp-804) <1 0 1> <0 1 1> 0.009 213.2
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.009 299.8
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.009 256.0
GaN (mp-804) <1 0 0> <0 0 1> 0.010 299.8
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.010 256.0
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.010 299.8
Mg (mp-153) <0 0 1> <0 0 1> 0.010 299.8
BN (mp-984) <1 1 1> <0 0 1> 0.010 239.8
BN (mp-984) <1 0 0> <1 0 -1> 0.010 97.2
ZnO (mp-2133) <0 0 1> <0 1 0> 0.010 264.4
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.010 256.0
TiO2 (mp-390) <1 1 0> <1 1 -1> 0.011 262.4
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.011 299.8
WS2 (mp-224) <0 0 1> <0 0 1> 0.011 299.8
ZnO (mp-2133) <1 0 0> <1 1 -1> 0.011 262.4
NdGaO3 (mp-3196) <0 0 1> <0 1 1> 0.011 213.2
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.012 179.9
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.012 256.0
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.012 239.8
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.013 179.9
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.014 299.8
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.014 256.0
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.014 256.0
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.015 256.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
2 1 0 0 -0 0
1 2 1 0 -0 0
0 1 5 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)
848.2 -281.6 -32.7 0 115.6 0
-281.6 574.3 -31.2 0 216.9 0
-32.7 -31.2 206.4 0 6.6 0
0 0 0 1010.9 0 124.7
115.6 216.9 6.6 0 1405.4 0
0 0 0 124.7 0 1311.9
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
1.58
Poisson's Ratio
0.21

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
36
U Values
--
Pseudopotentials
VASP PAW: Al Br
Final Energy/Atom
-3.2806 eV
Corrected Energy
-52.4897 eV
-52.4897 eV = -52.4897 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 39768
  • 83432
  • 83434
  • 77059
  • 83433

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)