Structure info
Layer group pmaa
Layer group number 38
Structure origin Wang23
Stability
Energy above convex hull [eV/atom] 0.006
Heat of formation [eV/atom] -0.129
Dynamically stable No
Basic properties
Magnetic No
Band gap (PBE) [eV] 1.092
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 8.045 0.000 0.000 Yes
2 0.000 8.074 0.000 Yes
3 0.000 0.000 17.977 No
Lengths [Å] 8.045 8.074 17.977
Angles [°] 90.000 90.000 90.000

Symmetries
2D Bravais type Rectangular (op)
Layer group number 38
Layer group pmaa
Space group number (bulk in AA-stacking) 49
Space group (bulk in AA-stacking) Pccm
Point group mmm
Inversion symmetry Yes
Structure data
Formula Ag2I6
Stoichiometry AB3
Number of atoms 8
Unit cell area [Å2] 64.952
Thickness [Å] 2.963

Ag2I6 (2AgI3-1)
Heat of formation [eV/atom] -0.13
Energy above convex hull [eV/atom] 0.01
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

AB3/2AgI3/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.02

Cij (N/m) xx yy xy
xx 5.51 1.11 -0.00
yy 0.70 10.00 -0.00
xy 0.00 0.00 2.41
Stiffness tensor eigenvalues
Eigenvalue 0 2.41 N/m
Eigenvalue 1 5.34 N/m
Eigenvalue 2 10.17 N/m

Key values [eV]
Band gap (PBE) 1.092
Direct band gap (PBE) 1.092
Valence band maximum wrt. vacuum (PBE) -5.356
Conduction band minimum wrt. vacuum (PBE) -4.264
DOS BZ

Atom No. Chemical symbol Charges [|e|]
0 I -0.17
1 I -0.17
2 I -0.17
3 I -0.17
4 I 0.03
5 I 0.03
6 Ag 0.31
7 Ag 0.31

Miscellaneous details
Unique ID 2AgI3-1
Number of atoms 8
Number of species 2
Formula Ag2I6
Reduced formula AgI3
Stoichiometry AB3
Unit cell area [Å2] 64.952
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB3/AgI3/Ag2I6-e398b66b96ba
Old uid Ag2I6-b8ab3dc81cd6
Space group (bulk in AA-stacking) Pccm
Space group number (bulk in AA-stacking) 49
Point group mmm
Inversion symmetry Yes
Layer group number 38
Layer group pmaa
2D Bravais type Rectangular (op)
Thickness [Å] 2.963
Structure origin Wang23
Miscellaneous details
Band gap (PBE) [eV] 1.092
Direct band gap (PBE) [eV] 1.092
gap_dir_nosoc 1.252
Vacuum level [eV] 2.175
Fermi level wrt. vacuum (PBE) [eV] -4.810
Valence band maximum wrt. vacuum (PBE) [eV] -5.356
Conduction band minimum wrt. vacuum (PBE) [eV] -4.264
minhessianeig -0.023
Dynamically stable No
Energy [eV] -15.580
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] 0.006
Heat of formation [eV/atom] -0.129