Structure info
Layer group p2_122
Layer group number 20
Structure origin Wang23
Stability
Energy above convex hull [eV/atom] 0.062
Heat of formation [eV/atom] -0.117
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 8.165 0.000 0.000 Yes
2 0.000 5.725 0.000 Yes
3 0.000 0.000 19.374 No
Lengths [Å] 8.165 5.725 19.374
Angles [°] 90.000 90.000 90.000

Symmetries
2D Bravais type Rectangular (op)
Layer group number 20
Layer group p2_122
Space group number (bulk in AA-stacking) 17
Space group (bulk in AA-stacking) P222_1
Point group 222
Inversion symmetry No
Structure data
Formula Ag2I4
Stoichiometry AB2
Number of atoms 6
Unit cell area [Å2] 46.746
Thickness [Å] 4.460

Ag2I4 (2AgI2-1)
Heat of formation [eV/atom] -0.12
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

AB2/2AgI2/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.10

Cij (N/m) xx yy xy
xx 4.92 4.44 0.00
yy 4.58 23.76 0.00
xy -0.00 -0.00 1.30
Stiffness tensor eigenvalues
Eigenvalue 0 1.30 N/m
Eigenvalue 1 3.90 N/m
Eigenvalue 2 24.78 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -5.968
DOS BZ

Atom No. Chemical symbol Charges [|e|]
0 I -0.23
1 I -0.23
2 I -0.01
3 I -0.01
4 Ag 0.24
5 Ag 0.24

Miscellaneous details
Unique ID 2AgI2-1
Number of atoms 6
Number of species 2
Formula Ag2I4
Reduced formula AgI2
Stoichiometry AB2
Unit cell area [Å2] 46.746
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB2/AgI2/Ag2I4-aaf0262d97c8
Old uid Ag2I4-e5a47d6d3a81
Space group (bulk in AA-stacking) P222_1
Space group number (bulk in AA-stacking) 17
Point group 222
Inversion symmetry No
Layer group number 20
Layer group p2_122
2D Bravais type Rectangular (op)
Thickness [Å] 4.460
Miscellaneous details
Structure origin Wang23
Band gap (PBE) [eV] 0.000
Direct band gap (PBE) [eV] 0.000
gap_dir_nosoc 0.000
Vacuum level [eV] 2.075
Fermi level wrt. vacuum (PBE) [eV] -5.968
minhessianeig -0.099
Dynamically stable No
Energy [eV] -12.294
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] 0.062
Heat of formation [eV/atom] -0.117