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Structure info
Layer group p2_1/b11
Layer group number 17
Structure origin original03-18
Stability
Energy above convex hull [eV/atom] 0.098
Heat of formation [eV/atom] -0.002
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 5.851 0.000 0.000 Yes
2 0.000 6.045 0.000 Yes
3 0.000 0.000 16.424 No
Lengths [Å] 5.851 6.045 16.424
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 Cu2Se4
Stoichiometry AB2
Number of atoms 6
Unit cell area [Å2] 35.368
Thickness [Å] 1.161

Cu2Se4 (2CuSe2-1)
Heat of formation [eV/atom] -0.00
Energy above convex hull [eV/atom] 0.10
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

AB2/2CuSe2/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -1.55

Cij (N/m) xx yy xy
xx 27.75 5.91 0.00
yy 7.35 36.64 0.00
xy 0.00 0.00 25.17
Stiffness tensor eigenvalues
Eigenvalue 0 24.24 N/m
Eigenvalue 1 25.17 N/m
Eigenvalue 2 40.15 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -4.838
DOS BZ

AB2/2CuSe2/1/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Cu 0.44
1 Cu 0.44
2 Se -0.22
3 Se -0.22
4 Se -0.22
5 Se -0.22

AB2/2CuSe2/1/rpa-pol-x.png AB2/2CuSe2/1/rpa-pol-z.png
AB2/2CuSe2/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 48.118
Interband polarizability (y) [Å] 393.014
Interband polarizability (z) [Å] 0.246
Plasma frequency (x) [eV Å0.5] 2.976
Plasma frequency (y) [eV Å0.5] 5.923

AB2/2CuSe2/1/Raman.png
Mode Frequency (1/cm) Degeneracy
Mode 1 72.9 1
Mode 2 0.2 3
Mode 3 86.9 1
Mode 4 93.3 2
Mode 5 105.9 1
Mode 6 114.5 1
Mode 7 118.7 1
Mode 8 167.7 1
Mode 9 174.5 1
Mode 10 202.9 1
Mode 11 206.2 1
Mode 12 237.8 1
Mode 13 240.9 1
Mode 14 249.2 1
Mode 15 263.1 1

Miscellaneous details
Unique ID 2CuSe2-1
Number of atoms 6
Number of species 2
Formula Cu2Se4
Reduced formula CuSe2
Stoichiometry AB2
Unit cell area [Å2] 35.368
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB2/CuSe2/Cu2Se4-e513645edcf5
Old uid Cu2Se4-e513645edcf5
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] 1.161
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] 2.341
Fermi level wrt. vacuum (PBE) [eV] -4.838
minhessianeig -1.553
Dynamically stable No
Interband polarizability (x) [Å] 48.118
Interband polarizability (y) [Å] 393.014
Interband polarizability (z) [Å] 0.246
Plasma frequency (x) [eV Å0.5] 2.976
Plasma frequency (y) [eV Å0.5] 5.923
Energy [eV] -21.296
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] 0.098
Heat of formation [eV/atom] -0.002