Structure info
Layer group p2/b11
Layer group number 16
Structure origin Lyngby22_LDP
Stability
Energy above convex hull [eV/atom] 0.082
Heat of formation [eV/atom] -0.097
Dynamically stable No
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.050
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.547 0.000 0.000 Yes
2 0.000 14.106 0.000 Yes
3 0.000 0.000 33.077 No
Lengths [Å] 4.547 14.106 33.077
Angles [°] 90.000 90.000 89.998

Symmetries
2D Bravais type Rectangular (op)
Layer group number 16
Layer group p2/b11
Space group number (bulk in AA-stacking) 13
Space group (bulk in AA-stacking) P2/c
Point group 2/m
Inversion symmetry Yes
Structure data
Formula Ag4I8
Stoichiometry AB2
Number of atoms 12
Unit cell area [Å2] 64.144
Thickness [Å] 3.413

Ag4I8 (4AgI2-2)
Heat of formation [eV/atom] -0.10
Energy above convex hull [eV/atom] 0.08
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

AB2/4AgI2/2/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.33

Cij (N/m) xx yy xy
xx 9.84 3.58 0.47
yy 3.68 14.29 1.06
xy 0.00 0.00 -70.44
Stiffness tensor eigenvalues
Eigenvalue 0 -70.44 N/m
Eigenvalue 1 7.81 N/m
Eigenvalue 2 16.33 N/m

Key values [eV]
Band gap (PBE) 0.050
Direct band gap (PBE) 0.075
Valence band maximum wrt. vacuum (PBE) -5.751
Conduction band minimum wrt. vacuum (PBE) -5.701
DOS BZ

VBM
Property (VBM) Value
Min eff. mass 0.32 m0
Max eff. mass 3.70 m0
DOS eff. mass 1.09 m0
Crystal coordinates [-0.000, -0.347]
Warping parameter -0.000
Barrier height > 12.3 meV
Distance to barrier > 0.0184 Å-1
CBM
Property (CBM) Value
Min eff. mass 0.84 m0
Max eff. mass 1.14 m0
DOS eff. mass 0.98 m0
Crystal coordinates [0.169, -0.000]
Warping parameter 0.001
Barrier height > 5.5 meV
Distance to barrier > 0.0184 Å-1

Miscellaneous details
Unique ID 4AgI2-2
Number of atoms 12
Number of species 2
Formula Ag4I8
Reduced formula AgI2
Stoichiometry AB2
Unit cell area [Å2] 64.144
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB2/AgI2/Ag4I8-572e58492b3e
Old uid Ag4I8-ab6d0f06edbe
Space group (bulk in AA-stacking) P2/c
Space group number (bulk in AA-stacking) 13
Point group 2/m
Inversion symmetry Yes
Layer group number 16
Layer group p2/b11
2D Bravais type Rectangular (op)
Thickness [Å] 3.413
Structure origin Lyngby22_LDP
Miscellaneous details
Band gap (PBE) [eV] 0.050
Direct band gap (PBE) [eV] 0.075
gap_dir_nosoc 0.000
Vacuum level [eV] 1.768
Fermi level wrt. vacuum (PBE) [eV] -5.726
Valence band maximum wrt. vacuum (PBE) [eV] -5.751
Conduction band minimum wrt. vacuum (PBE) [eV] -5.701
minhessianeig -0.332
Dynamically stable No
Energy [eV] -24.349
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] 0.082
Heat of formation [eV/atom] -0.097