Structure info
Layer group p211
Layer group number 8
Structure origin Wang23
Stability
Energy above convex hull [eV/atom] 0.064
Heat of formation [eV/atom] -0.205
Dynamically stable No
Basic properties
Magnetic No
Band gap (PBE) [eV] 1.748
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.654 0.000 0.000 Yes
2 -0.000 6.468 0.000 Yes
3 -0.000 0.000 20.496 No
Lengths [Å] 4.654 6.468 20.496
Angles [°] 90.000 90.000 90.000

Symmetries
2D Bravais type Rectangular (op)
Layer group number 8
Layer group p211
Space group number (bulk in AA-stacking) 3
Space group (bulk in AA-stacking) P2
Point group 2
Inversion symmetry No
Structure data
Formula Ag3I3
Stoichiometry AB
Number of atoms 6
Unit cell area [Å2] 30.098
Thickness [Å] 5.455

Ag3I3 (3AgI-2)
Heat of formation [eV/atom] -0.21
Energy above convex hull [eV/atom] 0.06
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/3AgI/2/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.10

Cij (N/m) xx yy xy
xx 16.14 4.82 -0.00
yy 4.44 5.57 -0.00
xy 0.00 0.00 0.45
Stiffness tensor eigenvalues
Eigenvalue 0 0.45 N/m
Eigenvalue 1 3.84 N/m
Eigenvalue 2 17.87 N/m

Key values [eV]
Band gap (PBE) 1.748
Direct band gap (PBE) 2.082
Valence band maximum wrt. vacuum (PBE) -5.491
Conduction band minimum wrt. vacuum (PBE) -3.743
DOS BZ

Atom No. Chemical symbol Charges [|e|]
0 I -0.22
1 I -0.22
2 I -0.30
3 Ag 0.26
4 Ag 0.26
5 Ag 0.23

Miscellaneous details
Unique ID 3AgI-2
Number of atoms 6
Number of species 2
Formula Ag3I3
Reduced formula AgI
Stoichiometry AB
Unit cell area [Å2] 30.098
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB/AgI/Ag3I3-834c192a1a12
Old uid Ag3I3-fd7f4473540d
Space group (bulk in AA-stacking) P2
Space group number (bulk in AA-stacking) 3
Point group 2
Inversion symmetry No
Layer group number 8
Layer group p211
2D Bravais type Rectangular (op)
Thickness [Å] 5.455
Structure origin Wang23
Miscellaneous details
Band gap (PBE) [eV] 1.748
Direct band gap (PBE) [eV] 2.082
gap_dir_nosoc 2.158
Vacuum level [eV] 2.732
Fermi level wrt. vacuum (PBE) [eV] -4.617
Valence band maximum wrt. vacuum (PBE) [eV] -5.491
Conduction band minimum wrt. vacuum (PBE) [eV] -3.743
minhessianeig -0.105
Dynamically stable No
Energy [eV] -14.186
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] 0.064
Heat of formation [eV/atom] -0.205