Structure info
Layer group c211
Layer group number 10
Structure origin Lyngby22_CDVAE
Stability
Energy above convex hull [eV/atom] 0.068
Heat of formation [eV/atom] -0.089
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 3.863 0.089 0.000 Yes
2 -1.618 3.506 0.000 Yes
3 -0.000 -0.000 21.077 No
Lengths [Å] 3.864 3.861 21.077
Angles [°] 90.000 90.000 113.455

Symmetries
2D Bravais type Centered rectangular (oc)
Layer group number 10
Layer group c211
Space group number (bulk in AA-stacking) 5
Space group (bulk in AA-stacking) C2
Point group 2
Inversion symmetry No
Structure data
Formula SeCu2I2
Stoichiometry AB2C2
Number of atoms 5
Unit cell area [Å2] 13.687
Thickness [Å] 6.077

SeCu2I2 (1SeCu2I2-1)
Heat of formation [eV/atom] -0.09
Energy above convex hull [eV/atom] 0.07
Monolayers from C2DB
Cu2I2 (2CuI-1) -0.17 eV/atom
Cu2I2 (2CuI-2) -0.16 eV/atom
Cu3I3 (3CuI-1) -0.15 eV/atom
Cu4I4Se4 (4CuISe-1) -0.15 eV/atom
Cu2I2Se4 (2CuISe2-1) -0.14 eV/atom
Cu5I5 (5CuI-1) -0.14 eV/atom
Cu6I6 (6CuI-1) -0.14 eV/atom
Cu4I4 (4CuI-1) -0.13 eV/atom
CuI2 (1CuI2-1) -0.13 eV/atom
Cu2I3 (1Cu2I3-1) -0.12 eV/atom
Cu4I6 (2Cu2I3-1) -0.12 eV/atom
Se2Cu3 (1Se2Cu3-1) -0.11 eV/atom
Se2Cu4 (2SeCu2-1) -0.11 eV/atom
Cu3I6 (3CuI2-1) -0.11 eV/atom
Cu9I11 (1Cu9I11-1) -0.10 eV/atom
Cu6I6 (6CuI-2) -0.10 eV/atom
Cu3I3 (3CuI-2) -0.10 eV/atom
Cu6I6 (6CuI-3) -0.10 eV/atom
Cu3I3 (3CuI-3) -0.10 eV/atom
Cu3I3 (3CuI-4) -0.09 eV/atom
Cu2I4 (2CuI2-1) -0.09 eV/atom
SeCu2I2, (1SeCu2I2-1) -0.09 eV/atom
Cu3I5 (1Cu3I5-1) -0.09 eV/atom
Cu2Se2 (2CuSe-1) -0.09 eV/atom
Cu4I4 (4CuI-2) -0.09 eV/atom
CuI (1CuI-1) -0.08 eV/atom
Cu2Se2 (2CuSe-2) -0.08 eV/atom
Cu4I8 (4CuI2-1) -0.08 eV/atom
Cu4I8 (4CuI2-2) -0.08 eV/atom
Cu3I4 (1Cu3I4-1) -0.07 eV/atom
Cu2Se2 (2CuSe-3) -0.07 eV/atom
Se5Cu6 (1Se5Cu6-1) -0.07 eV/atom
Cu2I4 (2CuI2-2) -0.06 eV/atom
Cu4I6 (2Cu2I3-2) -0.05 eV/atom
CuI2 (1CuI2-2) -0.05 eV/atom
Se2Cu4 (2SeCu2-2) -0.04 eV/atom
Cu2Se2 (2CuSe-4) -0.04 eV/atom
Cu2I5 (1Cu2I5-1) -0.03 eV/atom
Cu2I2Se2 (2CuISe-1) -0.00 eV/atom
Cu2Se4 (2CuSe2-1) -0.00 eV/atom
Cu2Se2 (2CuSe-5) 0.02 eV/atom
CuSe2 (1CuSe2-1) 0.03 eV/atom
Cu2I6 (2CuI3-1) 0.05 eV/atom
CuI2 (1CuI2-3) 0.09 eV/atom
Cu2Se4 (2CuSe2-2) 0.10 eV/atom
Cu2I6 (2CuI3-2) 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
CuI -0.16 eV/atom
Cu6Se4 -0.15 eV/atom
Cu6Se6 -0.14 eV/atom
Cu6I6Se18 -0.11 eV/atom
Cu2Se4 -0.10 eV/atom
Cu 0.00 eV/atom
I4 0.00 eV/atom
Se3 0.00 eV/atom

AB2C2/1SeCu2I2/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

Cij (N/m) xx yy xy
xx 56.15 13.48 -3.75
yy 13.04 45.46 -12.67
xy -4.00 -13.09 27.98
Stiffness tensor eigenvalues
Eigenvalue 0 20.89 N/m
Eigenvalue 1 40.72 N/m
Eigenvalue 2 67.98 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -4.971
DOS BZ

AB2C2/1SeCu2I2/1/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Cu 0.44
1 I -0.25
2 Cu 0.44
3 Se -0.39
4 I -0.25

AB2C2/1SeCu2I2/1/rpa-pol-x.png AB2C2/1SeCu2I2/1/rpa-pol-z.png
AB2C2/1SeCu2I2/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 38.360
Interband polarizability (y) [Å] 26.300
Interband polarizability (z) [Å] 0.662
Plasma frequency (x) [eV Å0.5] 2.356
Plasma frequency (y) [eV Å0.5] 3.173

Miscellaneous details
Unique ID 1SeCu2I2-1
Number of atoms 5
Number of species 3
Formula SeCu2I2
Reduced formula SeCu2I2
Stoichiometry AB2C2
Unit cell area [Å2] 13.687
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_CDVAE/AB2C2/SeCu2I2/SeCu2I2-e412a1f893bd
Old uid SeCu2I2-63058ae92f0e
Space group (bulk in AA-stacking) C2
Space group number (bulk in AA-stacking) 5
Point group 2
Inversion symmetry No
Layer group number 10
Layer group c211
2D Bravais type Centered rectangular (oc)
Thickness [Å] 6.077
Structure origin Lyngby22_CDVAE
Band gap (PBE) [eV] 0.000
Miscellaneous details
Direct band gap (PBE) [eV] 0.000
gap_dir_nosoc 0.000
Vacuum level [eV] 4.412
Fermi level wrt. vacuum (PBE) [eV] -4.971
minhessianeig -0.000
Dynamically stable Yes
Interband polarizability (x) [Å] 38.360
Interband polarizability (y) [Å] 26.300
Interband polarizability (z) [Å] 0.662
Plasma frequency (x) [eV Å0.5] 2.356
Plasma frequency (y) [eV Å0.5] 3.173
Energy [eV] -14.239
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] 0.068
Heat of formation [eV/atom] -0.089