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Structure info
Layer group p2_1/b11
Layer group number 17
Structure origin Lyngby22_LDP
Stability
Energy above convex hull [eV/atom] 0.000
Heat of formation [eV/atom] -1.005
Dynamically stable Yes
Basic properties
Magnetic No
Band gap (PBE) [eV] 3.639
Band gap (HSE06) [eV] 4.724
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 6.827 -0.000 0.000 Yes
2 -0.000 7.437 0.000 Yes
3 -0.000 0.000 34.125 No
Lengths [Å] 6.827 7.437 34.125
Angles [°] 90.000 90.000 90.000

Symmetries
2D Bravais type Rectangular (op)
Layer group number 17
Layer group p2_1/b11
Space group number (bulk in AA-stacking) 14
Space group (bulk in AA-stacking) P2_1/c
Point group 2/m
Inversion symmetry Yes
Structure data
Formula Al4Br4Se4
Stoichiometry ABC
Number of atoms 12
Unit cell area [Å2] 50.772
Thickness [Å] 4.904

Al4Br4Se4 (4AlBrSe-1)
Heat of formation [eV/atom] -1.00
Energy above convex hull [eV/atom] 0.00
Monolayers from C2DB
Al2Br6 (2AlBr3-1) -1.12 eV/atom
Al2Br6 (2AlBr3-2) -1.04 eV/atom
Al4Br4Se4, (4AlBrSe-1) -1.00 eV/atom
Al2Br2Se2 (2AlBrSe-1) -1.00 eV/atom
Al2Br2Se2 (2AlBrSe-2) -0.94 eV/atom
Al2Br6 (2AlBr3-3) -0.93 eV/atom
Al8Se12 (4Al2Se3-1) -0.86 eV/atom
Al4Se6 (2Al2Se3-1) -0.84 eV/atom
Al4Se6 (2Al2Se3-2) -0.83 eV/atom
Al4Se6 (2Al2Se3-3) -0.81 eV/atom
Al2Se3 (1Al2Se3-1) -0.79 eV/atom
Al6Se9 (3Al2Se3-1) -0.77 eV/atom
Al2Se3 (1Al2Se3-2) -0.77 eV/atom
Al2Br4 (2AlBr2-1) -0.74 eV/atom
Al3Se4 (1Al3Se4-1) -0.72 eV/atom
Al2Se2 (2AlSe-1) -0.72 eV/atom
Al2Se2 (2AlSe-2) -0.71 eV/atom
Al2Se2 (2AlSe-3) -0.69 eV/atom
AlBr2 (1AlBr2-1) -0.64 eV/atom
AlSeBr2 (1AlSeBr2-1) -0.61 eV/atom
Al2Se5 (1Al2Se5-1) -0.60 eV/atom
AlBr2 (1AlBr2-2) -0.59 eV/atom
Al2Se4 (2AlSe2-1) -0.55 eV/atom
AlSe2 (1AlSe2-1) -0.55 eV/atom
AlBr2 (1AlBr2-3) -0.46 eV/atom
Al2Br2 (2AlBr-1) -0.42 eV/atom
Al2Se2 (2AlSe-4) -0.36 eV/atom
Al2Se4 (2AlSe2-2) -0.31 eV/atom
Al2Se2 (2AlSe-5) -0.14 eV/atom
AlSe4 (1AlSe4-1) -0.13 eV/atom
Se2Br5 (1Se2Br5-1) -0.06 eV/atom
Al2Br2 (2AlBr-2) -0.04 eV/atom
Se2 (2Se-1) 0.21 eV/atom
Se2 (2Se-2) 0.29 eV/atom
Bulk crystals from OQMD123
Al4Br12 -1.13 eV/atom
Al4Se6 -0.84 eV/atom
Al2Br14Se2 -0.63 eV/atom
Br8Se8 -0.10 eV/atom
Al 0.00 eV/atom
Br4 0.00 eV/atom
Se3 0.00 eV/atom

ABC/4AlBrSe/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

DVB [eV] xx yy xy
Γ -0.83 -3.34 -0.00
X -0.60 -2.10 -0.00
S 0.02 0.28 0.00
Y -1.44 -0.64 0.00
kVBM -0.83 -3.34 -0.00
xx yy xy
Band gap [eV] -3.64 -3.23 -0.00
DCB [eV] xx yy xy
Γ -4.47 -6.57 -0.00
X -2.94 -5.59 0.00
S -2.64 -0.84 -0.00
Y -2.54 -3.80 0.00
kCBM -4.47 -6.57 -0.00

Cij (N/m) xx yy xy
xx 28.53 8.87 -0.00
yy 8.32 33.06 -0.00
xy -0.00 -0.00 19.67
Stiffness tensor eigenvalues
Eigenvalue 0 19.67 N/m
Eigenvalue 1 21.91 N/m
Eigenvalue 2 39.68 N/m

Key values [eV]
Band gap (PBE) 3.639
Direct band gap (PBE) 3.639
Valence band maximum wrt. vacuum (PBE) -6.939
Conduction band minimum wrt. vacuum (PBE) -3.300
DOS BZ

Key values [eV]
Band gap (HSE06) 4.724
Direct band gap (HSE06) 4.724
Valence band maximum wrt. vacuum (HSE06) -7.677
Conduction band minimum wrt. vacuum (HSE06) -2.953

VBM
Property (VBM) Value
Min eff. mass 0.82 m0
Max eff. mass 1.57 m0
DOS eff. mass 1.13 m0
Crystal coordinates [0.000, 0.000]
Warping parameter -0.001
Barrier height > 7.6 meV
Distance to barrier > 0.00916 Å-1
CBM
Property (CBM) Value
Min eff. mass 0.33 m0
Max eff. mass 0.70 m0
DOS eff. mass 0.48 m0
Crystal coordinates [0.000, 0.000]
Warping parameter 0.000
Barrier height > 17.6 meV
Distance to barrier > 0.00916 Å-1

ZSeij ux uy uz
Px -1.66 0.41 -0.18
Py 0.44 -1.96 -0.07
Pz -0.10 0.00 -0.19
ZAlij ux uy uz
Px 2.62 0.57 -0.13
Py 0.31 2.72 -0.05
Pz 0.20 -0.04 0.57
ZBrij ux uy uz
Px -0.96 0.04 -0.36
Py 0.11 -0.76 0.13
Pz -0.13 0.04 -0.38
ZSeij ux uy uz
Px -1.66 -0.41 0.18
Py -0.44 -1.96 -0.07
Pz 0.10 0.00 -0.19
ZAlij ux uy uz
Px 2.62 -0.57 0.13
Py -0.31 2.72 -0.05
Pz -0.20 -0.04 0.57
ZBrij ux uy uz
Px -0.96 -0.04 0.36
Py -0.11 -0.76 0.13
Pz 0.13 0.04 -0.38
ZSeij ux uy uz
Px -1.66 -0.41 0.18
Py -0.44 -1.96 -0.07
Pz 0.10 0.00 -0.19
ZAlij ux uy uz
Px 2.62 -0.57 0.13
Py -0.31 2.72 -0.05
Pz -0.20 -0.04 0.57
ZBrij ux uy uz
Px -0.96 -0.04 0.36
Py -0.11 -0.76 0.13
Pz 0.13 0.04 -0.38
ZSeij ux uy uz
Px -1.66 0.41 -0.18
Py 0.44 -1.96 -0.07
Pz -0.10 0.00 -0.19
ZAlij ux uy uz
Px 2.62 0.57 -0.13
Py 0.31 2.72 -0.05
Pz 0.20 -0.04 0.57
ZBrij ux uy uz
Px -0.96 0.04 -0.36
Py 0.11 -0.76 0.13
Pz -0.13 0.04 -0.38

Atom No. Chemical symbol Charges [|e|]
0 Se -1.39
1 Se -1.39
2 Al 2.14
3 Al 2.14
4 Br -0.75
5 Br -0.75
6 Se -1.39
7 Se -1.39
8 Al 2.14
9 Al 2.14
10 Br -0.75
11 Br -0.75

Miscellaneous details
Unique ID 4AlBrSe-1
Number of atoms 12
Number of species 3
Formula Al4Br4Se4
Reduced formula AlBrSe
Stoichiometry ABC
Unit cell area [Å2] 50.772
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_LDP/ABC/AlBrSe/Al4Br4Se4-996bcc683807
Old uid Al4Br4Se4-4b65493e8738
Space group (bulk in AA-stacking) P2_1/c
Space group number (bulk in AA-stacking) 14
Point group 2/m
Inversion symmetry Yes
Layer group number 17
Layer group p2_1/b11
2D Bravais type Rectangular (op)
Thickness [Å] 4.904
Structure origin Lyngby22_LDP
Band gap (PBE) [eV] 3.639
Direct band gap (PBE) [eV] 3.639
Miscellaneous details
gap_dir_nosoc 3.753
Vacuum level [eV] 1.668
Fermi level wrt. vacuum (PBE) [eV] -5.119
Valence band maximum wrt. vacuum (PBE) [eV] -6.939
Conduction band minimum wrt. vacuum (PBE) [eV] -3.300
minhessianeig -0.000
Dynamically stable Yes
Band gap (HSE06) [eV] 4.724
Direct band gap (HSE06) [eV] 4.724
Fermi level wrt. vacuum (HSE) [eV] -5.315
Valence band maximum wrt. vacuum (HSE06) [eV] -7.677
Conduction band minimum wrt. vacuum (HSE06) [eV] -2.953
Energy [eV] -47.281
Magnetic No
Total magnetic moment [μB] 0.000
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] 0.000
Heat of formation [eV/atom] -1.005
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