Structure info
Layer group p-3m1
Layer group number 72
Structure origin original03-18
Stability
Energy above convex hull [eV/atom] 0.115
Heat of formation [eV/atom] -0.065
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 4.191 0.000 0.000 Yes
2 -2.095 3.629 0.000 Yes
3 0.000 0.000 18.409 No
Lengths [Å] 4.191 4.191 18.409
Angles [°] 90.000 90.000 120.000

Symmetries
2D Bravais type Hexagonal (hp)
Layer group number 72
Layer group p-3m1
Space group number (bulk in AA-stacking) 164
Space group (bulk in AA-stacking) P-3m1
Point group -3m
Inversion symmetry Yes
Structure data
Formula AgI2
Stoichiometry AB2
Number of atoms 3
Unit cell area [Å2] 15.209
Thickness [Å] 3.409

AgI2 (1AgI2-1)
Heat of formation [eV/atom] -0.06
Energy above convex hull [eV/atom] 0.11
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

AB2/1AgI2/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.20

Cij (N/m) xx yy xy
xx -40.29 63.92 -0.15
yy 93.71 -71.86 -0.18
xy -0.00 0.00 -172.96
Stiffness tensor eigenvalues
Eigenvalue 0 -172.96 N/m
Eigenvalue 1 -135.06 N/m
Eigenvalue 2 22.92 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -5.889
DOS BZ

AB2/1AgI2/1/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Ag 0.36
1 I -0.18
2 I -0.18

AB2/1AgI2/1/rpa-pol-x.png AB2/1AgI2/1/rpa-pol-z.png
AB2/1AgI2/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 38.290
Interband polarizability (y) [Å] 38.290
Interband polarizability (z) [Å] 0.437
Plasma frequency (x) [eV Å0.5] 5.666
Plasma frequency (y) [eV Å0.5] 5.666

Miscellaneous details
Unique ID 1AgI2-1
Number of atoms 3
Number of species 2
Formula AgI2
Reduced formula AgI2
Stoichiometry AB2
Unit cell area [Å2] 15.209
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB2/AgI2/AgI2-4b978953c8be
Old uid AgI2-4b978953c8be
Space group (bulk in AA-stacking) P-3m1
Space group number (bulk in AA-stacking) 164
Point group -3m
Inversion symmetry Yes
Layer group number 72
Layer group p-3m1
2D Bravais type Hexagonal (hp)
Thickness [Å] 3.409
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] 3.371
Fermi level wrt. vacuum (PBE) [eV] -5.889
minhessianeig -0.202
Dynamically stable No
Interband polarizability (x) [Å] 38.290
Interband polarizability (y) [Å] 38.290
Interband polarizability (z) [Å] 0.437
Plasma frequency (x) [eV Å0.5] 5.666
Plasma frequency (y) [eV Å0.5] 5.666
Energy [eV] -5.990
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] 0.115
Heat of formation [eV/atom] -0.065