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Structure info
Layer group p-4m2
Layer group number 59
Structure origin original03-18
Stability
Energy above convex hull [eV/atom] 0.128
Heat of formation [eV/atom] 0.028
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 2.865 -0.000 0.000 Yes
2 -0.000 2.865 0.000 Yes
3 -0.000 0.000 18.564 No
Lengths [Å] 2.865 2.865 18.564
Angles [°] 90.000 90.000 90.000

Symmetries
2D Bravais type Square (tp)
Layer group number 59
Layer group p-4m2
Space group number (bulk in AA-stacking) 115
Space group (bulk in AA-stacking) P-4m2
Point group -42m
Inversion symmetry No
Structure data
Formula CuSe2
Stoichiometry AB2
Number of atoms 3
Unit cell area [Å2] 8.207
Thickness [Å] 3.984

CuSe2 (1CuSe2-1)
Heat of formation [eV/atom] 0.03
Energy above convex hull [eV/atom] 0.13
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

AB2/1CuSe2/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.04

Cij (N/m) xx yy xy
xx 50.21 42.64 -0.00
yy 42.64 50.21 -0.00
xy 0.00 0.00 10.90
Stiffness tensor eigenvalues
Eigenvalue 0 7.57 N/m
Eigenvalue 1 10.90 N/m
Eigenvalue 2 92.86 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -5.158
DOS BZ

AB2/1CuSe2/1/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Cu 0.36
1 Se -0.18
2 Se -0.18

AB2/1CuSe2/1/rpa-pol-x.png AB2/1CuSe2/1/rpa-pol-z.png
AB2/1CuSe2/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 15.426
Interband polarizability (y) [Å] 15.373
Interband polarizability (z) [Å] 0.483
Plasma frequency (x) [eV Å0.5] 17.347
Plasma frequency (y) [eV Å0.5] 17.374

AB2/1CuSe2/1/Raman.png
Mode Frequency (1/cm) Degeneracy
Mode 1 0. 3
Mode 2 59.9 2
Mode 3 98.5 2
Mode 4 145.9 1
Mode 5 219.2 1

Miscellaneous details
Unique ID 1CuSe2-1
Number of atoms 3
Number of species 2
Formula CuSe2
Reduced formula CuSe2
Stoichiometry AB2
Unit cell area [Å2] 8.207
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB2/CuSe2/CuSe2-6eefeca82885
Old uid CuSe2-6eefeca82885
Space group (bulk in AA-stacking) P-4m2
Space group number (bulk in AA-stacking) 115
Point group -42m
Inversion symmetry No
Layer group number 59
Layer group p-4m2
2D Bravais type Square (tp)
Thickness [Å] 3.984
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] 4.449
Fermi level wrt. vacuum (PBE) [eV] -5.158
minhessianeig -0.035
Dynamically stable No
Interband polarizability (x) [Å] 15.426
Interband polarizability (y) [Å] 15.373
Interband polarizability (z) [Å] 0.483
Plasma frequency (x) [eV Å0.5] 17.347
Plasma frequency (y) [eV Å0.5] 17.374
Energy [eV] -10.559
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] 0.128
Heat of formation [eV/atom] 0.028