Structure info
Layer group cmme
Layer group number 48
Structure origin Lyngby22_LDP
Stability
Energy above convex hull [eV/atom] 0.051
Heat of formation [eV/atom] -0.218
Dynamically stable No
Basic properties
Magnetic No
Band gap (PBE) [eV] 2.509
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.817 -0.612 0.000 Yes
2 -0.612 4.817 0.000 Yes
3 0.000 -0.000 33.814 No
Lengths [Å] 4.856 4.856 33.814
Angles [°] 90.000 90.000 104.486

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 Ag2I2
Stoichiometry AB
Number of atoms 4
Unit cell area [Å2] 22.831
Thickness [Å] 3.763

Ag2I2 (2AgI-3)
Heat of formation [eV/atom] -0.22
Energy above convex hull [eV/atom] 0.05
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/2AgI/3/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.16

Cij (N/m) xx yy xy
xx 6.59 3.68 1.76
yy 3.74 6.52 1.76
xy 1.87 1.93 7.07
Stiffness tensor eigenvalues
Eigenvalue 0 2.84 N/m
Eigenvalue 1 5.63 N/m
Eigenvalue 2 11.71 N/m

Key values [eV]
Band gap (PBE) 2.509
Direct band gap (PBE) 2.509
Valence band maximum wrt. vacuum (PBE) -5.689
Conduction band minimum wrt. vacuum (PBE) -3.181
DOS BZ

VBM
Property (VBM) Value
Min eff. mass 0.37 m0
Max eff. mass 0.54 m0
DOS eff. mass 0.45 m0
Crystal coordinates [-0.000, -0.000]
Warping parameter -0.002
Barrier height > 47.2 meV
Distance to barrier > 0.0134 Å-1
CBM
Property (CBM) Value
Min eff. mass 0.59 m0
Max eff. mass 1.02 m0
DOS eff. mass 0.78 m0
Crystal coordinates [0.000, -0.000]
Warping parameter 0.002
Barrier height > 26.0 meV
Distance to barrier > 0.0134 Å-1

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

Miscellaneous details
Unique ID 2AgI-3
Number of atoms 4
Number of species 2
Formula Ag2I2
Reduced formula AgI
Stoichiometry AB
Unit cell area [Å2] 22.831
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB/AgI/Ag2I2-b63dea680da2
Old uid Ag2I2-e6b38b9ed7b6
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] 3.763
Structure origin Lyngby22_LDP
Miscellaneous details
Band gap (PBE) [eV] 2.509
Direct band gap (PBE) [eV] 2.509
gap_dir_nosoc 2.582
Vacuum level [eV] 1.487
Fermi level wrt. vacuum (PBE) [eV] -4.435
Valence band maximum wrt. vacuum (PBE) [eV] -5.689
Conduction band minimum wrt. vacuum (PBE) [eV] -3.181
minhessianeig -0.163
Dynamically stable No
Energy [eV] -9.508
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] 0.051
Heat of formation [eV/atom] -0.218