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Structure info
Layer group p1
Layer group number 1
Structure origin Wang23
Stability
Energy above convex hull [eV/atom] 0.023
Heat of formation [eV/atom] -0.157
Dynamically stable Yes
Basic properties
Magnetic No
Band gap (PBE) [eV] 1.123
Band gap (HSE06) [eV] 1.956
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 13.834 1.388 0.000 Yes
2 -4.107 8.218 0.000 Yes
3 -0.000 0.000 19.347 No
Lengths [Å] 13.903 9.187 19.347
Angles [°] 90.000 90.000 110.822

Symmetries
2D Bravais type Oblique (mp)
Layer group number 1
Layer group p1
Space group number (bulk in AA-stacking) 1
Space group (bulk in AA-stacking) P1
Point group 1
Inversion symmetry No
Structure data
Formula Ag6I12
Stoichiometry AB2
Number of atoms 18
Unit cell area [Å2] 119.389
Thickness [Å] 4.322

Ag6I12 (6AgI2-1)
Heat of formation [eV/atom] -0.16
Energy above convex hull [eV/atom] 0.02
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

AB2/6AgI2/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

Cij (N/m) xx yy xy
xx 4.40 2.13 1.09
yy 2.05 5.86 0.53
xy 0.84 0.61 6.37
Stiffness tensor eigenvalues
Eigenvalue 0 2.86 N/m
Eigenvalue 1 5.78 N/m
Eigenvalue 2 8.00 N/m

cij [e/Å] xx yy xy
x -0.00 0.02 0.04
y 0.04 0.00 0.05
z 0.00 0.00 0.00
cijclamped [e/Å] xx yy xy
x -0.00 0.01 0.01
y 0.02 -0.01 -0.02
z -0.00 0.00 -0.00

Key values [eV]
Band gap (PBE) 1.123
Direct band gap (PBE) 1.164
Valence band maximum wrt. vacuum (PBE) -5.814
Conduction band minimum wrt. vacuum (PBE) -4.691
DOS BZ

Key values [eV]
Band gap (HSE06) 1.956
Direct band gap (HSE06) 1.981
Valence band maximum wrt. vacuum (HSE06) -6.525
Conduction band minimum wrt. vacuum (HSE06) -4.568

ZIij ux uy uz
Px 0.99 -2.25 1.49
Py -2.35 2.13 -1.98
Pz 0.30 -0.43 0.16
ZIij ux uy uz
Px -1.19 0.24 0.15
Py 0.17 -0.61 0.25
Pz -0.04 -0.02 -0.41
ZIij ux uy uz
Px 1.78 2.88 0.08
Py 2.34 2.65 0.29
Pz -0.02 0.06 -0.13
ZIij ux uy uz
Px -0.65 0.15 -0.14
Py -0.01 -1.25 -0.13
Pz 0.02 0.02 -0.21
ZIij ux uy uz
Px -0.74 0.33 -0.10
Py 0.29 -1.10 -0.27
Pz -0.02 -0.04 -0.35
ZIij ux uy uz
Px -0.31 -0.28 -0.26
Py -0.23 -0.61 -0.16
Pz -0.01 0.05 -0.17
ZAgij ux uy uz
Px 1.03 0.29 -0.08
Py 0.31 0.36 0.14
Pz 0.00 -0.01 0.18
ZAgij ux uy uz
Px 0.78 -0.15 0.22
Py -0.32 0.97 0.39
Pz 0.09 0.07 0.34
ZAgij ux uy uz
Px 0.50 -0.24 0.37
Py -0.22 1.43 0.43
Pz 0.04 0.04 0.39
ZIij ux uy uz
Px -1.77 -1.01 0.57
Py -0.41 -1.02 -0.09
Pz 0.13 0.06 -0.29
ZIij ux uy uz
Px -1.75 0.05 -0.93
Py 0.02 -3.51 0.45
Pz -0.22 0.18 -0.24
ZIij ux uy uz
Px 1.55 1.95 -1.31
Py 1.15 0.80 -0.90
Pz -0.26 -0.26 0.09
ZIij ux uy uz
Px -1.28 -0.58 0.64
Py -0.37 -0.61 0.42
Pz 0.11 0.12 -0.12
ZIij ux uy uz
Px -1.23 0.57 -0.63
Py 0.40 -1.65 0.62
Pz -0.06 0.16 -0.14
ZIij ux uy uz
Px -1.91 -1.71 0.35
Py -1.47 -2.16 0.23
Pz 0.04 0.05 -0.18
ZAgij ux uy uz
Px 1.37 -0.03 -0.54
Py 0.32 1.27 -0.09
Pz -0.08 -0.01 0.35
ZAgij ux uy uz
Px 1.24 -0.10 0.25
Py 0.06 1.33 0.24
Pz -0.02 -0.04 0.36
ZAgij ux uy uz
Px 1.59 -0.11 -0.12
Py 0.34 1.58 0.17
Pz -0.01 -0.02 0.37

Miscellaneous details
Unique ID 6AgI2-1
Number of atoms 18
Number of species 2
Formula Ag6I12
Reduced formula AgI2
Stoichiometry AB2
Unit cell area [Å2] 119.389
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB2/AgI2/Ag6I12-259a56fe580d
Old uid Ag6I12-93df3de0b4f3
Space group (bulk in AA-stacking) P1
Space group number (bulk in AA-stacking) 1
Point group 1
Inversion symmetry No
Layer group number 1
Layer group p1
2D Bravais type Oblique (mp)
Thickness [Å] 4.322
Structure origin Wang23
Band gap (PBE) [eV] 1.123
Direct band gap (PBE) [eV] 1.164
Miscellaneous details
gap_dir_nosoc 1.324
Vacuum level [eV] 2.422
Fermi level wrt. vacuum (PBE) [eV] -5.253
Valence band maximum wrt. vacuum (PBE) [eV] -5.814
Conduction band minimum wrt. vacuum (PBE) [eV] -4.691
minhessianeig -0.000
Dynamically stable Yes
Band gap (HSE06) [eV] 1.956
Direct band gap (HSE06) [eV] 1.981
Fermi level wrt. vacuum (HSE) [eV] -5.546
Valence band maximum wrt. vacuum (HSE06) [eV] -6.525
Conduction band minimum wrt. vacuum (HSE06) [eV] -4.568
Energy [eV] -37.600
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] 0.023
Heat of formation [eV/atom] -0.157