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Structure info
Layer group p-62m
Layer group number 79
Structure origin original03-18
Stability
Energy above convex hull [eV/atom] 0.204
Heat of formation [eV/atom] -0.925
Dynamically stable No
Basic properties
Magnetic No
Band gap (PBE) [eV] 2.504
Band gap (HSE06) [eV] 3.593
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 6.752 0.000 0.000 Yes
2 -3.376 5.847 0.000 Yes
3 0.000 0.000 18.232 No
Lengths [Å] 6.752 6.752 18.232
Angles [°] 90.000 90.000 120.000

Symmetries
2D Bravais type Hexagonal (hp)
Layer group number 79
Layer group p-62m
Space group number (bulk in AA-stacking) 189
Space group (bulk in AA-stacking) P-62m
Point group -6m2
Inversion symmetry No
Structure data
Formula Br6Al2
Stoichiometry AB3
Number of atoms 8
Unit cell area [Å2] 39.478
Thickness [Å] 3.233

Al2Br6 (2AlBr3-3)
Heat of formation [eV/atom] -0.93
Energy above convex hull [eV/atom] 0.20
Monolayers from C2DB
Al2Br6 (2AlBr3-1) -1.12 eV/atom
Al2Br6 (2AlBr3-2) -1.04 eV/atom
Al2Br6, (2AlBr3-3) -0.93 eV/atom
Al2Br4 (2AlBr2-1) -0.74 eV/atom
AlBr2 (1AlBr2-1) -0.64 eV/atom
AlBr2 (1AlBr2-2) -0.59 eV/atom
AlBr2 (1AlBr2-3) -0.46 eV/atom
Al2Br2 (2AlBr-1) -0.42 eV/atom
Al2Br2 (2AlBr-2) -0.04 eV/atom
Bulk crystals from OQMD123
Al4Br12 -1.13 eV/atom
Al 0.00 eV/atom
Br4 0.00 eV/atom

AB3/2AlBr3/3/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -2.79

Cij (N/m) xx yy xy
xx 20.65 -6.85 0.00
yy -6.98 20.92 0.00
xy -0.00 -0.00 28.09
Stiffness tensor eigenvalues
Eigenvalue 0 13.86 N/m
Eigenvalue 1 27.70 N/m
Eigenvalue 2 28.09 N/m

Key values [eV]
Band gap (PBE) 2.504
Direct band gap (PBE) 2.504
Valence band maximum wrt. vacuum (PBE) -6.726
Conduction band minimum wrt. vacuum (PBE) -4.222
DOS BZ

Key values [eV]
Band gap (HSE06) 3.593
Direct band gap (HSE06) 3.593
Valence band maximum wrt. vacuum (HSE06) -7.478
Conduction band minimum wrt. vacuum (HSE06) -3.885

VBM
Property (VBM) Value
Min eff. mass 1.23 m0
Max eff. mass 1.31 m0
DOS eff. mass 1.27 m0
Crystal coordinates [0.000, 0.000]
Warping parameter -0.007
Barrier height > 14.9 meV
Distance to barrier > 0.0143 Å-1
CBM
Property (CBM) Value
Min eff. mass 0.75 m0
Max eff. mass 0.75 m0
DOS eff. mass 0.75 m0
Crystal coordinates [0.000, -0.000]
Warping parameter 0.000
Barrier height > 40.2 meV
Distance to barrier > 0.0143 Å-1

Atom No. Chemical symbol Charges [|e|]
0 Al 2.19
1 Al 2.19
2 Br -0.73
3 Br -0.73
4 Br -0.73
5 Br -0.73
6 Br -0.73
7 Br -0.73

AB3/2AlBr3/3/rpa-pol-x.png AB3/2AlBr3/3/rpa-pol-z.png
AB3/2AlBr3/3/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 1.226
Interband polarizability (y) [Å] 1.226
Interband polarizability (z) [Å] 0.342
Plasma frequency (x) [eV Å0.5] 0.000
Plasma frequency (y) [eV Å0.5] 0.000

AB3/2AlBr3/3/shg1.png AB3/2AlBr3/3/shg3.png
AB3/2AlBr3/3/shg2.png
Element Relations
xxx xxx=-xyy=-yxy=-yyx
xyz xyz=xzy=-yxz=-yzx
Others 0=yyy=xxz=xxy=xzx=xzz=yxx=xyx=yyz=yzy=yzz=zxx=zxy= zxz=zyx=zyy=zyz=zzx=zzy=zzz

Miscellaneous details
Unique ID 2AlBr3-3
Number of atoms 8
Number of species 2
Formula Br6Al2
Reduced formula Br3Al
Stoichiometry AB3
Unit cell area [Å2] 39.478
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB3/AlBr3/Al2Br6-fab8ea0c0979
Old uid Al2Br6-fab8ea0c0979
Space group (bulk in AA-stacking) P-62m
Space group number (bulk in AA-stacking) 189
Point group -6m2
Inversion symmetry No
Layer group number 79
Layer group p-62m
2D Bravais type Hexagonal (hp)
Thickness [Å] 3.233
Structure origin original03-18
Band gap (PBE) [eV] 2.504
Direct band gap (PBE) [eV] 2.504
gap_dir_nosoc 2.684
Vacuum level [eV] 2.607
Miscellaneous details
Fermi level wrt. vacuum (PBE) [eV] -5.474
Valence band maximum wrt. vacuum (PBE) [eV] -6.726
Conduction band minimum wrt. vacuum (PBE) [eV] -4.222
minhessianeig -2.788
Dynamically stable No
Band gap (HSE06) [eV] 3.593
Direct band gap (HSE06) [eV] 3.593
Fermi level wrt. vacuum (HSE) [eV] -5.682
Valence band maximum wrt. vacuum (HSE06) [eV] -7.478
Conduction band minimum wrt. vacuum (HSE06) [eV] -3.885
Interband polarizability (x) [Å] 1.226
Interband polarizability (y) [Å] 1.226
Interband polarizability (z) [Å] 0.342
Plasma frequency (x) [eV Å0.5] 0.000
Plasma frequency (y) [eV Å0.5] 0.000
Energy [eV] -24.385
Magnetic No
Spin axis z
Magnetic anisotropy energy, xz [meV/unit cell] 0.000
Magnetic anisotropy energy, yz [meV/unit cell] 0.000
Energy above convex hull [eV/atom] 0.204
Heat of formation [eV/atom] -0.925