Structure info
Layer group p-3m1
Layer group number 72
Structure origin Lyngby22_LDP
Stability
Energy above convex hull [eV/atom] 0.096
Heat of formation [eV/atom] -0.721
Dynamically stable Yes
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.000
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 3.746 -0.000 0.000 Yes
2 -1.873 3.244 0.000 Yes
3 -0.000 0.000 40.503 No
Lengths [Å] 3.746 3.746 40.503
Angles [°] 90.000 90.000 120.000

Symmetries
2D Bravais type Hexagonal (hp)
Layer group number 72
Layer group p-3m1
Space group number (bulk in AA-stacking) 164
Space group (bulk in AA-stacking) P-3m1
Point group -3m
Inversion symmetry Yes
Structure data
Formula Se4Al3
Stoichiometry A3B4
Number of atoms 7
Unit cell area [Å2] 12.153
Thickness [Å] 9.154

Al3Se4 (1Al3Se4-1)
Heat of formation [eV/atom] -0.72
Energy above convex hull [eV/atom] 0.10
Monolayers from C2DB
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
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
Al2Se5 (1Al2Se5-1) -0.60 eV/atom
Al2Se4 (2AlSe2-1) -0.55 eV/atom
AlSe2 (1AlSe2-1) -0.55 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
Se2 (2Se-1) 0.21 eV/atom
Se2 (2Se-2) 0.29 eV/atom
Bulk crystals from OQMD123
Al4Se6 -0.84 eV/atom
Al 0.00 eV/atom
Se3 0.00 eV/atom

A3B4/1Al3Se4/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

Cij (N/m) xx yy xy
xx 136.31 44.93 0.00
yy 44.74 136.34 -0.00
xy -0.00 -0.00 93.11
Stiffness tensor eigenvalues
Eigenvalue 0 91.49 N/m
Eigenvalue 1 93.11 N/m
Eigenvalue 2 181.16 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -4.625
DOS BZ

A3B4/1Al3Se4/1/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Al 1.81
1 Al 1.89
2 Al 1.89
3 Se -1.34
4 Se -1.34
5 Se -1.45
6 Se -1.45

A3B4/1Al3Se4/1/rpa-pol-x.png A3B4/1Al3Se4/1/rpa-pol-z.png
A3B4/1Al3Se4/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 7.267
Interband polarizability (y) [Å] 7.267
Interband polarizability (z) [Å] 0.854
Plasma frequency (x) [eV Å0.5] 10.272
Plasma frequency (y) [eV Å0.5] 10.272

Miscellaneous details
Unique ID 1Al3Se4-1
Number of atoms 7
Number of species 2
Formula Se4Al3
Reduced formula Se4Al3
Stoichiometry A3B4
Unit cell area [Å2] 12.153
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_LDP/A3B4/Al3Se4/Al3Se4-736198605ebb
Old uid Al3Se4-47bec5da82d5
Space group (bulk in AA-stacking) P-3m1
Space group number (bulk in AA-stacking) 164
Point group -3m
Inversion symmetry Yes
Layer group number 72
Layer group p-3m1
2D Bravais type Hexagonal (hp)
Thickness [Å] 9.154
Structure origin Lyngby22_LDP
Band gap (PBE) [eV] 0.000
Miscellaneous details
Direct band gap (PBE) [eV] 0.000
gap_dir_nosoc 0.000
Vacuum level [eV] 3.424
Fermi level wrt. vacuum (PBE) [eV] -4.625
minhessianeig -0.000
Dynamically stable Yes
Interband polarizability (x) [Å] 7.267
Interband polarizability (y) [Å] 7.267
Interband polarizability (z) [Å] 0.854
Plasma frequency (x) [eV Å0.5] 10.272
Plasma frequency (y) [eV Å0.5] 10.272
Energy [eV] -30.192
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] 0.096
Heat of formation [eV/atom] -0.721