Structure info
Layer group p-31m
Layer group number 71
Structure origin Wang23
Stability
Energy above convex hull [eV/atom] 0.036
Heat of formation [eV/atom] -0.149
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 7.304 -0.000 0.000 Yes
2 -3.652 6.326 0.000 Yes
3 -0.000 0.000 18.604 No
Lengths [Å] 7.304 7.304 18.604
Angles [°] 90.000 90.000 120.000

Symmetries
2D Bravais type Hexagonal (hp)
Layer group number 71
Layer group p-31m
Space group number (bulk in AA-stacking) 162
Space group (bulk in AA-stacking) P-31m
Point group -3m
Inversion symmetry Yes
Structure data
Formula Ag2Cu2I6
Stoichiometry ABC3
Number of atoms 10
Unit cell area [Å2] 46.206
Thickness [Å] 3.597

Ag2Cu2I6 (2AgCuI3-1)
Heat of formation [eV/atom] -0.15
Energy above convex hull [eV/atom] 0.04
Monolayers from C2DB
Ag2I2 (2AgI-1) -0.26 eV/atom
Ag2I2 (2AgI-2) -0.25 eV/atom
Ag6I6 (6AgI-1) -0.24 eV/atom
Ag5I5 (5AgI-1) -0.24 eV/atom
Ag6I6 (6AgI-2) -0.23 eV/atom
Ag2I2 (2AgI-3) -0.22 eV/atom
Ag6I6 (6AgI-3) -0.22 eV/atom
Ag6I6 (6AgI-4) -0.21 eV/atom
Ag3I3 (3AgI-1) -0.21 eV/atom
Ag3I3 (3AgI-2) -0.21 eV/atom
AgCuI2 (1AgCuI2-1) -0.20 eV/atom
AgI (1AgI-1) -0.20 eV/atom
Ag2I2 (2AgI-4) -0.19 eV/atom
Ag6I8 (2Ag3I4-1) -0.19 eV/atom
I12Ag15 (3I4Ag5-1) -0.17 eV/atom
Cu2I2 (2CuI-1) -0.17 eV/atom
Cu2I2 (2CuI-2) -0.16 eV/atom
Ag6I12 (6AgI2-1) -0.16 eV/atom
Ag2Cu2I6, (2AgCuI3-1) -0.15 eV/atom
Cu3I3 (3CuI-1) -0.15 eV/atom
Ag3I5 (1Ag3I5-1) -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
Ag2I6 (2AgI3-1) -0.13 eV/atom
Ag4I8 (4AgI2-1) -0.12 eV/atom
Cu2I3 (1Cu2I3-1) -0.12 eV/atom
Cu4I6 (2Cu2I3-1) -0.12 eV/atom
Ag2I4 (2AgI2-1) -0.12 eV/atom
Ag2Cu2I8 (2AgCuI4-1) -0.11 eV/atom
Cu3I6 (3CuI2-1) -0.11 eV/atom
Ag2I6 (2AgI3-2) -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
Ag4I8 (4AgI2-2) -0.10 eV/atom
Ag4I12 (4AgI3-1) -0.09 eV/atom
Cu3I3 (3CuI-4) -0.09 eV/atom
Cu2I4 (2CuI2-1) -0.09 eV/atom
Cu3I5 (1Cu3I5-1) -0.09 eV/atom
Cu4I4 (4CuI-2) -0.09 eV/atom
CuI (1CuI-1) -0.08 eV/atom
Cu4I8 (4CuI2-1) -0.08 eV/atom
Cu4I8 (4CuI2-2) -0.08 eV/atom
Ag2I4 (2AgI2-2) -0.08 eV/atom
Cu3I4 (1Cu3I4-1) -0.07 eV/atom
AgI3 (1AgI3-1) -0.07 eV/atom
AgI2 (1AgI2-1) -0.06 eV/atom
AgI2 (1AgI2-2) -0.06 eV/atom
Cu2I4 (2CuI2-2) -0.06 eV/atom
Cu4I6 (2Cu2I3-2) -0.05 eV/atom
CuI2 (1CuI2-2) -0.05 eV/atom
Cu2I5 (1Cu2I5-1) -0.03 eV/atom
AgI2 (1AgI2-3) 0.03 eV/atom
Cu2I6 (2CuI3-1) 0.05 eV/atom
Ag2I6 (2AgI3-3) 0.07 eV/atom
Ag2I6 (2AgI3-4) 0.07 eV/atom
CuI2 (1CuI2-3) 0.09 eV/atom
Cu2I6 (2CuI3-2) 0.10 eV/atom
Ag2 (2Ag-1) 0.31 eV/atom
Bulk crystals from OQMD123
AgI -0.27 eV/atom
CuI -0.16 eV/atom
Ag4 0.00 eV/atom
Cu 0.00 eV/atom
I4 0.00 eV/atom

ABC3/2AgCuI3/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

Cij (N/m) xx yy xy
xx 20.28 11.84 -0.01
yy 11.88 19.88 -0.01
xy 0.00 -0.00 10.32
Stiffness tensor eigenvalues
Eigenvalue 0 8.22 N/m
Eigenvalue 1 10.32 N/m
Eigenvalue 2 31.94 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -5.753
DOS BZ

ABC3/2AgCuI3/1/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 I -0.24
1 I -0.24
2 I -0.24
3 I -0.24
4 I -0.24
5 I -0.24
6 Cu 0.37
7 Cu 0.37
8 Ag 0.35
9 Ag 0.35

Miscellaneous details
Unique ID 2AgCuI3-1
Number of atoms 10
Number of species 3
Formula Ag2Cu2I6
Reduced formula AgCuI3
Stoichiometry ABC3
Unit cell area [Å2] 46.206
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/ABC3/AgCuI3/Ag2Cu2I6-ec83df20ee42
Old uid Ag2Cu2I6-e4bb43021564
Space group (bulk in AA-stacking) P-31m
Space group number (bulk in AA-stacking) 162
Point group -3m
Inversion symmetry Yes
Layer group number 71
Layer group p-31m
2D Bravais type Hexagonal (hp)
Thickness [Å] 3.597
Miscellaneous details
Structure origin Wang23
Band gap (PBE) [eV] 0.000
Direct band gap (PBE) [eV] 0.000
gap_dir_nosoc 0.000
Vacuum level [eV] 3.378
Fermi level wrt. vacuum (PBE) [eV] -5.753
minhessianeig -0.000
Dynamically stable Yes
Energy [eV] -23.396
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] 0.036
Heat of formation [eV/atom] -0.149