Structure info
Layer group p-6m2
Layer group number 78
Structure origin original03-18
Stability
Energy above convex hull [eV/atom] 0.205
Heat of formation [eV/atom] 0.025
Dynamically stable No
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.000
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.001 0.000 0.000 Yes
2 -2.000 3.465 0.000 Yes
3 0.000 0.000 18.860 No
Lengths [Å] 4.001 4.001 18.860
Angles [°] 90.000 90.000 120.000

Symmetries
2D Bravais type Hexagonal (hp)
Layer group number 78
Layer group p-6m2
Space group number (bulk in AA-stacking) 187
Space group (bulk in AA-stacking) P-6m2
Point group -6m2
Inversion symmetry No
Structure data
Formula AgI2
Stoichiometry AB2
Number of atoms 3
Unit cell area [Å2] 13.862
Thickness [Å] 3.860

AgI2 (1AgI2-3)
Heat of formation [eV/atom] 0.03
Energy above convex hull [eV/atom] 0.20
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

AB2/1AgI2/3/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.97

Cij (N/m) xx yy xy
xx 7.90 13.40 -0.03
yy 13.71 7.43 -0.03
xy 0.00 0.00 -5.83
Stiffness tensor eigenvalues
Eigenvalue 0 -5.89 N/m
Eigenvalue 1 -5.83 N/m
Eigenvalue 2 21.22 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -5.916
DOS BZ

AB2/1AgI2/3/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Ag 0.35
1 I -0.18
2 I -0.18

AB2/1AgI2/3/rpa-pol-x.png AB2/1AgI2/3/rpa-pol-z.png
AB2/1AgI2/3/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 29.994
Interband polarizability (y) [Å] 29.994
Interband polarizability (z) [Å] 0.491
Plasma frequency (x) [eV Å0.5] 5.104
Plasma frequency (y) [eV Å0.5] 5.104

Miscellaneous details
Unique ID 1AgI2-3
Number of atoms 3
Number of species 2
Formula AgI2
Reduced formula AgI2
Stoichiometry AB2
Unit cell area [Å2] 13.862
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB2/AgI2/AgI2-ec7730622ee1
Old uid AgI2-ec7730622ee1
Space group (bulk in AA-stacking) P-6m2
Space group number (bulk in AA-stacking) 187
Point group -6m2
Inversion symmetry No
Layer group number 78
Layer group p-6m2
2D Bravais type Hexagonal (hp)
Thickness [Å] 3.860
Structure origin original03-18
Band gap (PBE) [eV] 0.000
Miscellaneous details
Direct band gap (PBE) [eV] 0.000
gap_dir_nosoc 0.000
Vacuum level [eV] 3.603
Fermi level wrt. vacuum (PBE) [eV] -5.916
minhessianeig -0.970
Dynamically stable No
Interband polarizability (x) [Å] 29.994
Interband polarizability (y) [Å] 29.994
Interband polarizability (z) [Å] 0.491
Plasma frequency (x) [eV Å0.5] 5.104
Plasma frequency (y) [eV Å0.5] 5.104
Energy [eV] -5.720
Magnetic No
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] 0.205
Heat of formation [eV/atom] 0.025