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Structure info
Layer group p-3m1
Layer group number 72
Structure origin original03-18
Stability
Energy above convex hull [eV/atom] 0.267
Heat of formation [eV/atom] 0.167
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 3.390 -0.000 0.000 Yes
2 -1.695 2.936 0.000 Yes
3 -0.000 0.000 18.063 No
Lengths [Å] 3.390 3.390 18.063
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 CuSe2
Stoichiometry AB2
Number of atoms 3
Unit cell area [Å2] 9.952
Thickness [Å] 3.029

CuSe2 (1CuSe2-3)
Heat of formation [eV/atom] 0.17
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

AB2/1CuSe2/3/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

Cij (N/m) xx yy xy
xx 28.54 -2.67 0.45
yy -2.11 29.25 0.47
xy 0.00 0.00 32.27
Stiffness tensor eigenvalues
Eigenvalue 0 26.50 N/m
Eigenvalue 1 31.30 N/m
Eigenvalue 2 32.27 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -5.422
DOS BZ

AB2/1CuSe2/3/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Cu 0.46
1 Se -0.23
2 Se -0.23

AB2/1CuSe2/3/rpa-pol-x.png AB2/1CuSe2/3/rpa-pol-z.png
AB2/1CuSe2/3/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 56.547
Interband polarizability (y) [Å] 56.547
Interband polarizability (z) [Å] 0.424
Plasma frequency (x) [eV Å0.5] 10.596
Plasma frequency (y) [eV Å0.5] 10.596

AB2/1CuSe2/3/Raman.png
Mode Frequency (1/cm) Degeneracy
Mode 1 0. 3
Mode 2 51.8 2
Mode 3 144.6 1
Mode 4 202.7 2
Mode 5 228.2 1

Miscellaneous details
Unique ID 1CuSe2-3
Number of atoms 3
Number of species 2
Formula CuSe2
Reduced formula CuSe2
Stoichiometry AB2
Unit cell area [Å2] 9.952
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB2/CuSe2/CuSe2-796eeb55afea
Old uid CuSe2-796eeb55afea
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] 3.029
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] 3.823
Fermi level wrt. vacuum (PBE) [eV] -5.422
minhessianeig -0.000
Dynamically stable Yes
Interband polarizability (x) [Å] 56.547
Interband polarizability (y) [Å] 56.547
Interband polarizability (z) [Å] 0.424
Plasma frequency (x) [eV Å0.5] 10.596
Plasma frequency (y) [eV Å0.5] 10.596
Energy [eV] -10.142
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] 0.267
Heat of formation [eV/atom] 0.167