Structure info
Layer group p6mm
Layer group number 77
Structure origin Wang23
Stability
Energy above convex hull [eV/atom] 0.052
Heat of formation [eV/atom] -0.217
Dynamically stable No
Basic properties
Magnetic No
Band gap (PBE) [eV] 1.280
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 8.524 -0.002 0.000 Yes
2 -4.261 7.383 0.000 Yes
3 0.000 0.000 19.040 No
Lengths [Å] 8.524 8.524 19.040
Angles [°] 90.000 90.000 120.000

Symmetries
2D Bravais type Hexagonal (hp)
Layer group number 77
Layer group p6mm
Space group number (bulk in AA-stacking) 183
Space group (bulk in AA-stacking) P6mm
Point group 6mm
Inversion symmetry No
Structure data
Formula Ag6I6
Stoichiometry AB
Number of atoms 12
Unit cell area [Å2] 62.929
Thickness [Å] 3.991

Ag6I6 (6AgI-3)
Heat of formation [eV/atom] -0.22
Energy above convex hull [eV/atom] 0.05
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
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
Ag6I12 (6AgI2-1) -0.16 eV/atom
Ag3I5 (1Ag3I5-1) -0.14 eV/atom
Ag2I6 (2AgI3-1) -0.13 eV/atom
Ag4I8 (4AgI2-1) -0.12 eV/atom
Ag2I4 (2AgI2-1) -0.12 eV/atom
Ag2I6 (2AgI3-2) -0.11 eV/atom
Ag4I8 (4AgI2-2) -0.10 eV/atom
Ag4I12 (4AgI3-1) -0.09 eV/atom
Ag2I4 (2AgI2-2) -0.08 eV/atom
AgI3 (1AgI3-1) -0.07 eV/atom
AgI2 (1AgI2-1) -0.06 eV/atom
AgI2 (1AgI2-2) -0.06 eV/atom
AgI2 (1AgI2-3) 0.03 eV/atom
Ag2I6 (2AgI3-3) 0.07 eV/atom
Ag2I6 (2AgI3-4) 0.07 eV/atom
Ag2 (2Ag-1) 0.31 eV/atom
Bulk crystals from OQMD123
AgI -0.27 eV/atom
Ag4 0.00 eV/atom
I4 0.00 eV/atom

AB/6AgI/3/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.11

Cij (N/m) xx yy xy
xx 11.27 2.95 -0.72
yy 2.31 11.34 -0.76
xy 0.00 -0.00 7.89
Stiffness tensor eigenvalues
Eigenvalue 0 7.89 N/m
Eigenvalue 1 8.69 N/m
Eigenvalue 2 13.92 N/m

Key values [eV]
Band gap (PBE) 1.280
Direct band gap (PBE) 1.280
Valence band maximum wrt. vacuum (PBE) -5.526
Conduction band minimum wrt. vacuum (PBE) -4.245
DOS BZ

Miscellaneous details
Unique ID 6AgI-3
Number of atoms 12
Number of species 2
Formula Ag6I6
Reduced formula AgI
Stoichiometry AB
Unit cell area [Å2] 62.929
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB/AgI/Ag6I6-8810bf8a8d87
Old uid Ag6I6-68546b29b7f8
Space group (bulk in AA-stacking) P6mm
Space group number (bulk in AA-stacking) 183
Point group 6mm
Inversion symmetry No
Layer group number 77
Layer group p6mm
2D Bravais type Hexagonal (hp)
Thickness [Å] 3.991
Structure origin Wang23
Miscellaneous details
Band gap (PBE) [eV] 1.280
Direct band gap (PBE) [eV] 1.280
gap_dir_nosoc 1.540
Vacuum level [eV] 2.899
Fermi level wrt. vacuum (PBE) [eV] -4.886
Valence band maximum wrt. vacuum (PBE) [eV] -5.526
Conduction band minimum wrt. vacuum (PBE) [eV] -4.245
minhessianeig -0.109
Dynamically stable No
Energy [eV] -28.511
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] 0.052
Heat of formation [eV/atom] -0.217