Structure info
Layer group p211
Layer group number 8
Structure origin Wang23
Stability
Energy above convex hull [eV/atom] 0.061
Heat of formation [eV/atom] -0.207
Dynamically stable No
Basic properties
Magnetic No
Band gap (PBE) [eV] 2.088
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 7.408 0.000 0.000 Yes
2 0.000 4.527 0.000 Yes
3 0.000 -0.000 19.739 No
Lengths [Å] 7.408 4.527 19.739
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] 33.541
Thickness [Å] 4.671

Ag3I3 (3AgI-1)
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/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.18

Cij (N/m) xx yy xy
xx 8.76 3.05 -0.02
yy 1.28 13.23 -0.01
xy 0.00 0.00 0.64
Stiffness tensor eigenvalues
Eigenvalue 0 0.64 N/m
Eigenvalue 1 8.01 N/m
Eigenvalue 2 13.97 N/m

Key values [eV]
Band gap (PBE) 2.088
Direct band gap (PBE) 2.106
Valence band maximum wrt. vacuum (PBE) -5.733
Conduction band minimum wrt. vacuum (PBE) -3.645
DOS BZ

Atom No. Chemical symbol Charges [|e|]
0 I -0.25
1 I -0.25
2 I -0.31
3 Ag 0.27
4 Ag 0.27
5 Ag 0.27

Miscellaneous details
Unique ID 3AgI-1
Number of atoms 6
Number of species 2
Formula Ag3I3
Reduced formula AgI
Stoichiometry AB
Unit cell area [Å2] 33.541
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB/AgI/Ag3I3-c0b75601eb47
Old uid Ag3I3-08546c439a89
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] 4.671
Structure origin Wang23
Miscellaneous details
Band gap (PBE) [eV] 2.088
Direct band gap (PBE) [eV] 2.106
gap_dir_nosoc 2.160
Vacuum level [eV] 2.587
Fermi level wrt. vacuum (PBE) [eV] -4.689
Valence band maximum wrt. vacuum (PBE) [eV] -5.733
Conduction band minimum wrt. vacuum (PBE) [eV] -3.645
minhessianeig -0.182
Dynamically stable No
Energy [eV] -14.200
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] 0.061
Heat of formation [eV/atom] -0.207