Structure info
Layer group p-3m1
Layer group number 72
Structure origin original03-18
Stability
Energy above convex hull [eV/atom] 0.265
Heat of formation [eV/atom] 0.124
Dynamically stable No
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.000
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 3.811 0.000 0.000 Yes
2 -1.906 3.301 0.000 Yes
3 0.000 0.000 19.093 No
Lengths [Å] 3.811 3.811 19.093
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 Cu2Se2
Stoichiometry AB
Number of atoms 4
Unit cell area [Å2] 12.581
Thickness [Å] 4.093

Cu2Se2 (2CuSe-6)
Heat of formation [eV/atom] 0.12
Energy above convex hull [eV/atom] 0.27
Monolayers from C2DB
Se2Cu3 (1Se2Cu3-1) -0.11 eV/atom
Se2Cu4 (2SeCu2-1) -0.11 eV/atom
Cu2Se2 (2CuSe-1) -0.09 eV/atom
Cu2Se2 (2CuSe-2) -0.08 eV/atom
Cu2Se2 (2CuSe-3) -0.07 eV/atom
Se5Cu6 (1Se5Cu6-1) -0.07 eV/atom
Se2Cu4 (2SeCu2-2) -0.04 eV/atom
Cu2Se2 (2CuSe-4) -0.04 eV/atom
Cu2Se4 (2CuSe2-1) -0.00 eV/atom
Cu2Se2 (2CuSe-5) 0.02 eV/atom
CuSe2 (1CuSe2-1) 0.03 eV/atom
Cu2Se4 (2CuSe2-2) 0.10 eV/atom
CuSe2 (1CuSe2-2) 0.12 eV/atom
Cu2Se2, (2CuSe-6) 0.12 eV/atom
SeCu2 (1SeCu2-1) 0.14 eV/atom
CuSe2 (1CuSe2-3) 0.17 eV/atom
Se2 (2Se-1) 0.21 eV/atom
Se2 (2Se-2) 0.29 eV/atom
Bulk crystals from OQMD123
Cu6Se4 -0.15 eV/atom
Cu6Se6 -0.14 eV/atom
Cu2Se4 -0.10 eV/atom
Cu 0.00 eV/atom
Se3 0.00 eV/atom

AB/2CuSe/6/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.72

Cij (N/m) xx yy xy
xx 32.11 25.55 -0.05
yy 25.40 29.57 -0.04
xy 0.03 0.00 3.94
Stiffness tensor eigenvalues
Eigenvalue 0 3.94 N/m
Eigenvalue 1 5.33 N/m
Eigenvalue 2 56.34 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -6.168
DOS BZ

AB/2CuSe/6/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Cu 0.37
1 Se -0.38
2 Se -0.38
3 Cu 0.38

AB/2CuSe/6/rpa-pol-x.png AB/2CuSe/6/rpa-pol-z.png
AB/2CuSe/6/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 55.716
Interband polarizability (y) [Å] 52.980
Interband polarizability (z) [Å] 0.519
Plasma frequency (x) [eV Å0.5] 9.547
Plasma frequency (y) [eV Å0.5] 9.564

Miscellaneous details
Unique ID 2CuSe-6
Number of atoms 4
Number of species 2
Formula Cu2Se2
Reduced formula CuSe
Stoichiometry AB
Unit cell area [Å2] 12.581
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB/CuSe/Cu2Se2-21e73df39ca5
Old uid Cu2Se2-21e73df39ca5
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] 4.093
Structure origin original03-18
Band gap (PBE) [eV] 0.000
Miscellaneous details
Direct band gap (PBE) [eV] 0.000
gap_dir_nosoc 0.000
Vacuum level [eV] 3.590
Fermi level wrt. vacuum (PBE) [eV] -6.168
minhessianeig -0.716
Dynamically stable No
Interband polarizability (x) [Å] 55.716
Interband polarizability (y) [Å] 52.980
Interband polarizability (z) [Å] 0.519
Plasma frequency (x) [eV Å0.5] 9.547
Plasma frequency (y) [eV Å0.5] 9.564
Energy [eV] -13.822
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] 0.265
Heat of formation [eV/atom] 0.124