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Structure info
Layer group p3m1
Layer group number 69
Structure origin Wang23
Stability
Energy above convex hull [eV/atom] 0.026
Heat of formation [eV/atom] -0.243
Dynamically stable Yes
Basic properties
Magnetic No
Band gap (PBE) [eV] 1.504
Band gap (HSE06) [eV] 2.496
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 7.902 0.000 0.000 Yes
2 -3.951 6.844 0.000 Yes
3 0.000 0.000 19.013 No
Lengths [Å] 7.902 7.902 19.013
Angles [°] 90.000 90.000 120.000

Symmetries
2D Bravais type Hexagonal (hp)
Layer group number 69
Layer group p3m1
Space group number (bulk in AA-stacking) 156
Space group (bulk in AA-stacking) P3m1
Point group 3m
Inversion symmetry No
Structure data
Formula Ag6I6
Stoichiometry AB
Number of atoms 12
Unit cell area [Å2] 54.081
Thickness [Å] 3.999

Ag6I6 (6AgI-1)
Heat of formation [eV/atom] -0.24
Energy above convex hull [eV/atom] 0.03
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/6AgI/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

Cij (N/m) xx yy xy
xx 20.30 12.75 0.04
yy 12.50 21.01 0.04
xy 0.00 0.00 8.46
Stiffness tensor eigenvalues
Eigenvalue 0 8.03 N/m
Eigenvalue 1 8.46 N/m
Eigenvalue 2 33.28 N/m

cij [e/Å] xx yy xy
x 0.13 -0.12 0.00
y 0.00 -0.00 -0.12
z 0.00 0.00 -0.00
cijclamped [e/Å] xx yy xy
x -0.11 0.11 -0.00
y 0.00 0.00 0.11
z 0.01 0.01 -0.00

Key values [eV]
Band gap (PBE) 1.504
Direct band gap (PBE) 1.504
Valence band maximum wrt. vacuum (PBE) -5.477
Conduction band minimum wrt. vacuum (PBE) -3.973
DOS BZ

Key values [eV]
Band gap (HSE06) 2.496
Direct band gap (HSE06) 2.496
Valence band maximum wrt. vacuum (HSE06) -6.224
Conduction band minimum wrt. vacuum (HSE06) -3.728

ZIij ux uy uz
Px -1.54 0.00 0.00
Py -0.00 -1.54 0.00
Pz 0.00 -0.00 -0.23
ZIij ux uy uz
Px -1.54 -0.00 -0.00
Py -0.00 -1.54 -0.00
Pz -0.00 -0.00 -0.23
ZIij ux uy uz
Px -1.10 -0.00 -0.00
Py 0.00 -1.10 0.00
Pz -0.00 0.00 -0.30
ZAgij ux uy uz
Px 1.51 0.00 -0.00
Py 0.00 1.51 -0.00
Pz -0.00 -0.00 0.26
ZAgij ux uy uz
Px 1.51 -0.00 0.00
Py -0.00 1.51 0.00
Pz -0.00 0.00 0.26
ZAgij ux uy uz
Px 1.12 0.00 -0.00
Py -0.00 1.12 0.00
Pz 0.00 0.00 0.27
ZIij ux uy uz
Px -1.54 0.00 -0.00
Py 0.00 -1.54 0.00
Pz -0.00 0.00 -0.23
ZIij ux uy uz
Px -1.10 0.00 0.00
Py -0.00 -1.10 -0.00
Pz -0.00 0.00 -0.30
ZIij ux uy uz
Px -1.10 -0.00 0.00
Py -0.00 -1.10 0.00
Pz 0.00 0.00 -0.30
ZAgij ux uy uz
Px 1.51 0.00 0.00
Py 0.00 1.51 -0.00
Pz 0.00 -0.00 0.26
ZAgij ux uy uz
Px 1.12 -0.00 0.00
Py 0.00 1.12 -0.00
Pz 0.00 0.00 0.27
ZAgij ux uy uz
Px 1.12 0.00 0.00
Py 0.00 1.12 0.00
Pz 0.00 0.00 0.27

AB/6AgI/1/rpa-pol-x.png AB/6AgI/1/rpa-pol-z.png
AB/6AgI/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 2.479
Interband polarizability (y) [Å] 2.479
Interband polarizability (z) [Å] 0.451

AB/6AgI/1/ir-pol-x.png AB/6AgI/1/ir-pol-z.png
AB/6AgI/1/ir-pol-y.png
Static polarizability [Å]
Phonons only (x) 2.58
Phonons only (y) 2.60
Phonons only (z) 0.06
Total (phonons + electrons) (x) 5.06
Total (phonons + electrons) (y) 5.08
Total (phonons + electrons) (z) 0.51

Miscellaneous details
Unique ID 6AgI-1
Number of atoms 12
Number of species 2
Formula Ag6I6
Reduced formula AgI
Stoichiometry AB
Unit cell area [Å2] 54.081
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB/AgI/Ag6I6-443ea2ad95a0
Old uid Ag6I6-358f0b92a506
Space group (bulk in AA-stacking) P3m1
Space group number (bulk in AA-stacking) 156
Point group 3m
Inversion symmetry No
Layer group number 69
Layer group p3m1
2D Bravais type Hexagonal (hp)
Thickness [Å] 3.999
Structure origin Wang23
Band gap (PBE) [eV] 1.504
Direct band gap (PBE) [eV] 1.504
gap_dir_nosoc 1.755
Vacuum level [eV] 3.363
Fermi level wrt. vacuum (PBE) [eV] -4.725
Valence band maximum wrt. vacuum (PBE) [eV] -5.477
Conduction band minimum wrt. vacuum (PBE) [eV] -3.973
Miscellaneous details
minhessianeig -0.000
Dynamically stable Yes
Band gap (HSE06) [eV] 2.496
Direct band gap (HSE06) [eV] 2.496
Fermi level wrt. vacuum (HSE) [eV] -4.976
Valence band maximum wrt. vacuum (HSE06) [eV] -6.224
Conduction band minimum wrt. vacuum (HSE06) [eV] -3.728
Interband polarizability (x) [Å] 2.479
Interband polarizability (y) [Å] 2.479
Interband polarizability (z) [Å] 0.451
Static polarizability (phonons) (x) [Å] 2.582
Static polarizability (phonons + electrons) (x) [Å] 5.061
Static polarizability (phonons) (y) [Å] 2.600
Static polarizability (phonons + electrons) (y) [Å] 5.078
Static polarizability (phonons) (z) [Å] 0.055
Static polarizability (phonons + electrons) (z) [Å] 0.506
Energy [eV] -28.824
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] 0.026
Heat of formation [eV/atom] -0.243