Structure info
Layer group pmmn
Layer group number 46
Structure origin original03-18
Stability
Energy above convex hull [eV/atom] 0.148
Heat of formation [eV/atom] -0.003
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 4.803 -0.000 0.000 Yes
2 0.000 3.714 0.000 Yes
3 0.000 0.000 21.342 No
Lengths [Å] 4.803 3.714 21.342
Angles [°] 90.000 90.000 90.000

Symmetries
2D Bravais type Rectangular (op)
Layer group number 46
Layer group pmmn
Space group number (bulk in AA-stacking) 59
Space group (bulk in AA-stacking) Pmmn
Point group mmm
Inversion symmetry Yes
Structure data
Formula Cu2I2Se2
Stoichiometry ABC
Number of atoms 6
Unit cell area [Å2] 17.840
Thickness [Å] 6.549

Cu2I2Se2 (2CuISe-1)
Heat of formation [eV/atom] -0.00
Energy above convex hull [eV/atom] 0.15
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

ABC/2CuISe/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.15

Cij (N/m) xx yy xy
xx 32.46 17.75 0.00
yy 13.52 60.43 0.00
xy 0.00 0.00 1.97
Stiffness tensor eigenvalues
Eigenvalue 0 1.97 N/m
Eigenvalue 1 25.58 N/m
Eigenvalue 2 67.32 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -5.638
DOS BZ

ABC/2CuISe/1/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Cu 0.45
1 Cu 0.45
2 Se -0.23
3 Se -0.23
4 I -0.22
5 I -0.22

ABC/2CuISe/1/rpa-pol-x.png ABC/2CuISe/1/rpa-pol-z.png
ABC/2CuISe/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 153.655
Interband polarizability (y) [Å] 66.430
Interband polarizability (z) [Å] 0.761
Plasma frequency (x) [eV Å0.5] 7.387
Plasma frequency (y) [eV Å0.5] 8.781

Miscellaneous details
Unique ID 2CuISe-1
Number of atoms 6
Number of species 3
Formula Cu2I2Se2
Reduced formula CuISe
Stoichiometry ABC
Unit cell area [Å2] 17.840
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/ABC/CuISe/Cu2I2Se2-ab1add9e617c
Old uid Cu2I2Se2-ab1add9e617c
Space group (bulk in AA-stacking) Pmmn
Space group number (bulk in AA-stacking) 59
Point group mmm
Inversion symmetry Yes
Layer group number 46
Layer group pmmn
2D Bravais type Rectangular (op)
Thickness [Å] 6.549
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] 4.141
Fermi level wrt. vacuum (PBE) [eV] -5.638
minhessianeig -0.149
Dynamically stable No
Interband polarizability (x) [Å] 153.655
Interband polarizability (y) [Å] 66.430
Interband polarizability (z) [Å] 0.761
Plasma frequency (x) [eV Å0.5] 7.387
Plasma frequency (y) [eV Å0.5] 8.781
Energy [eV] -17.294
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] 0.148
Heat of formation [eV/atom] -0.003