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Structure info
Layer group p31m
Layer group number 70
Structure origin Wang23
Stability
Energy above convex hull [eV/atom] 0.034
Heat of formation [eV/atom] -0.235
Dynamically stable Yes
Basic properties
Magnetic No
Band gap (PBE) [eV] 1.804
Band gap (HSE06) [eV] 2.844
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 8.032 0.000 0.000 Yes
2 -4.016 6.956 0.000 Yes
3 0.000 0.000 19.118 No
Lengths [Å] 8.032 8.032 19.118
Angles [°] 90.000 90.000 120.000

Symmetries
2D Bravais type Hexagonal (hp)
Layer group number 70
Layer group p31m
Space group number (bulk in AA-stacking) 157
Space group (bulk in AA-stacking) P31m
Point group 3m
Inversion symmetry No
Structure data
Formula Ag5I5
Stoichiometry AB
Number of atoms 10
Unit cell area [Å2] 55.865
Thickness [Å] 4.108

Ag5I5 (5AgI-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/5AgI/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

Cij (N/m) xx yy xy
xx 9.05 5.46 -0.03
yy 4.49 9.79 -0.02
xy 0.00 0.00 3.62
Stiffness tensor eigenvalues
Eigenvalue 0 3.62 N/m
Eigenvalue 1 4.46 N/m
Eigenvalue 2 14.39 N/m

cij [e/Å] xx yy xy
x -0.02 0.02 -0.00
y -0.00 0.00 0.03
z -0.01 -0.01 0.00
cijclamped [e/Å] xx yy xy
x 0.02 -0.02 0.00
y -0.00 0.00 -0.02
z 0.00 0.00 -0.00

Key values [eV]
Band gap (PBE) 1.804
Direct band gap (PBE) 1.804
Valence band maximum wrt. vacuum (PBE) -5.396
Conduction band minimum wrt. vacuum (PBE) -3.592
DOS BZ

Key values [eV]
Band gap (HSE06) 2.844
Direct band gap (HSE06) 2.844
Valence band maximum wrt. vacuum (HSE06) -6.174
Conduction band minimum wrt. vacuum (HSE06) -3.331

ZIij ux uy uz
Px -0.64 0.00 -0.28
Py -0.00 -1.33 -0.00
Pz -0.10 -0.00 -0.26
ZIij ux uy uz
Px -1.15 0.30 0.14
Py 0.30 -0.81 0.24
Pz 0.05 0.09 -0.26
ZIij ux uy uz
Px -0.96 -0.05 -0.00
Py 0.05 -0.96 0.00
Pz 0.00 0.00 -0.35
ZAgij ux uy uz
Px 1.06 0.49 -0.13
Py 0.49 0.50 0.23
Pz -0.05 0.09 0.35
ZAgij ux uy uz
Px 1.26 -0.22 -0.00
Py 0.22 1.26 0.00
Pz -0.00 -0.00 0.22
ZIij ux uy uz
Px -1.15 -0.30 0.14
Py -0.30 -0.81 -0.24
Pz 0.05 -0.09 -0.26
ZIij ux uy uz
Px -0.96 0.05 0.00
Py -0.05 -0.96 -0.00
Pz 0.00 -0.00 -0.35
ZAgij ux uy uz
Px 0.22 -0.00 0.26
Py 0.00 1.34 0.00
Pz 0.11 -0.00 0.35
ZAgij ux uy uz
Px 1.06 -0.49 -0.13
Py -0.49 0.50 -0.23
Pz -0.05 -0.09 0.35
ZAgij ux uy uz
Px 1.26 0.22 0.00
Py -0.22 1.26 -0.00
Pz -0.00 0.00 0.22

AB/5AgI/1/rpa-pol-x.png AB/5AgI/1/rpa-pol-z.png
AB/5AgI/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 1.598
Interband polarizability (y) [Å] 1.597
Interband polarizability (z) [Å] 0.419

AB/5AgI/1/ir-pol-x.png AB/5AgI/1/ir-pol-z.png
AB/5AgI/1/ir-pol-y.png
Static polarizability [Å]
Phonons only (x) 0.71
Phonons only (y) 0.71
Phonons only (z) 0.07
Total (phonons + electrons) (x) 2.31
Total (phonons + electrons) (y) 2.31
Total (phonons + electrons) (z) 0.48

Miscellaneous details
Unique ID 5AgI-1
Number of atoms 10
Number of species 2
Formula Ag5I5
Reduced formula AgI
Stoichiometry AB
Unit cell area [Å2] 55.865
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB/AgI/Ag5I5-bbf571afbc36
Old uid Ag5I5-a81b9fe584df
Space group (bulk in AA-stacking) P31m
Space group number (bulk in AA-stacking) 157
Point group 3m
Inversion symmetry No
Layer group number 70
Layer group p31m
2D Bravais type Hexagonal (hp)
Thickness [Å] 4.108
Structure origin Wang23
Band gap (PBE) [eV] 1.804
Direct band gap (PBE) [eV] 1.804
gap_dir_nosoc 2.047
Vacuum level [eV] 2.690
Fermi level wrt. vacuum (PBE) [eV] -4.494
Valence band maximum wrt. vacuum (PBE) [eV] -5.396
Conduction band minimum wrt. vacuum (PBE) [eV] -3.592
Miscellaneous details
minhessianeig -0.000
Dynamically stable Yes
Band gap (HSE06) [eV] 2.844
Direct band gap (HSE06) [eV] 2.844
Fermi level wrt. vacuum (HSE) [eV] -4.752
Valence band maximum wrt. vacuum (HSE06) [eV] -6.174
Conduction band minimum wrt. vacuum (HSE06) [eV] -3.331
Interband polarizability (x) [Å] 1.598
Interband polarizability (y) [Å] 1.597
Interband polarizability (z) [Å] 0.419
Static polarizability (phonons) (x) [Å] 0.713
Static polarizability (phonons + electrons) (x) [Å] 2.311
Static polarizability (phonons) (y) [Å] 0.710
Static polarizability (phonons + electrons) (y) [Å] 2.307
Static polarizability (phonons) (z) [Å] 0.065
Static polarizability (phonons + electrons) (z) [Å] 0.484
Energy [eV] -23.945
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] 0.034
Heat of formation [eV/atom] -0.235