Structure info
Layer group cmme
Layer group number 48
Structure origin Wang23
Stability
Energy above convex hull [eV/atom] 0.040
Heat of formation [eV/atom] -0.095
Dynamically stable No
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.843
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 9.813 -0.000 0.000 Yes
2 0.000 8.427 0.000 Yes
3 -0.000 -0.000 19.218 No
Lengths [Å] 9.813 8.427 19.218
Angles [°] 90.000 90.000 90.000

Symmetries
2D Bravais type Centered rectangular (oc)
Layer group number 48
Layer group cmme
Space group number (bulk in AA-stacking) 67
Space group (bulk in AA-stacking) Cmme
Point group mmm
Inversion symmetry Yes
Structure data
Formula Ag4I12
Stoichiometry AB3
Number of atoms 16
Unit cell area [Å2] 82.701
Thickness [Å] 4.227

Ag4I12 (4AgI3-1)
Heat of formation [eV/atom] -0.09
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
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

AB3/4AgI3/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.28

Cij (N/m) xx yy xy
xx 16.02 1.02 -0.00
yy -1.14 20.37 -0.00
xy 0.00 0.00 3.54
Stiffness tensor eigenvalues
Eigenvalue 0 3.54 N/m
Eigenvalue 1 16.30 N/m
Eigenvalue 2 20.08 N/m

Key values [eV]
Band gap (PBE) 0.843
Direct band gap (PBE) 0.895
Valence band maximum wrt. vacuum (PBE) -5.809
Conduction band minimum wrt. vacuum (PBE) -4.966
DOS BZ

Miscellaneous details
Unique ID 4AgI3-1
Number of atoms 16
Number of species 2
Formula Ag4I12
Reduced formula AgI3
Stoichiometry AB3
Unit cell area [Å2] 82.701
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB3/AgI3/Ag4I12-289dd8610f00
Old uid Ag4I12-b270ba89e948
Space group (bulk in AA-stacking) Cmme
Space group number (bulk in AA-stacking) 67
Point group mmm
Inversion symmetry Yes
Layer group number 48
Layer group cmme
2D Bravais type Centered rectangular (oc)
Thickness [Å] 4.227
Structure origin Wang23
Miscellaneous details
Band gap (PBE) [eV] 0.843
Direct band gap (PBE) [eV] 0.895
gap_dir_nosoc 0.939
Vacuum level [eV] 3.278
Fermi level wrt. vacuum (PBE) [eV] -5.387
Valence band maximum wrt. vacuum (PBE) [eV] -5.809
Conduction band minimum wrt. vacuum (PBE) [eV] -4.966
minhessianeig -0.281
Dynamically stable No
Energy [eV] -30.615
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] 0.040
Heat of formation [eV/atom] -0.095