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Structure info
Layer group p4/nmm
Layer group number 64
Structure origin original03-18
COD id of parent bulk structure COD 1509387
Stability
Energy above convex hull [eV/atom] 0.016
Heat of formation [eV/atom] -0.253
Dynamically stable No
Basic properties
Magnetic No
Band gap (PBE) [eV] 1.874
Band gap (HSE06) [eV] 2.922
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.528 -0.000 0.000 Yes
2 0.000 4.528 0.000 Yes
3 -0.000 0.000 19.016 No
Lengths [Å] 4.528 4.528 19.016
Angles [°] 90.000 90.000 90.000

Symmetries
2D Bravais type Square (tp)
Layer group number 64
Layer group p4/nmm
Space group number (bulk in AA-stacking) 129
Space group (bulk in AA-stacking) P4/nmm
Point group 4/mmm
Inversion symmetry Yes
Structure data
Formula Ag2I2
Stoichiometry AB
Number of atoms 4
Unit cell area [Å2] 20.502
Thickness [Å] 3.699

Ag2I2 (2AgI-2)
Heat of formation [eV/atom] -0.25
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

AB/2AgI/2/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

Cij (N/m) xx yy xy
xx 15.42 -1.53 -0.00
yy -1.10 15.12 -0.00
xy 0.00 0.00 -0.19
Stiffness tensor eigenvalues
Eigenvalue 0 -0.19 N/m
Eigenvalue 1 13.97 N/m
Eigenvalue 2 16.58 N/m

Key values [eV]
Band gap (PBE) 1.874
Direct band gap (PBE) 1.874
Valence band maximum wrt. vacuum (PBE) -5.460
Conduction band minimum wrt. vacuum (PBE) -3.586
DOS BZ

Key values [eV]
Band gap (HSE06) 2.922
Direct band gap (HSE06) 2.922
Valence band maximum wrt. vacuum (HSE06) -6.226
Conduction band minimum wrt. vacuum (HSE06) -3.304

VBM
Property (VBM) Value
Min eff. mass 0.68 m0
Max eff. mass 0.70 m0
DOS eff. mass 0.69 m0
Crystal coordinates [0.000, 0.000]
Warping parameter -0.005
Barrier height > 36.3 meV
Distance to barrier > 0.0138 Å-1
CBM
Property (CBM) Value
Min eff. mass 0.38 m0
Max eff. mass 0.40 m0
DOS eff. mass 0.39 m0
Crystal coordinates [0.000, 0.000]
Warping parameter 0.006
Barrier height > 64.1 meV
Distance to barrier > 0.0138 Å-1

Atom No. Chemical symbol Charges [|e|]
0 I -0.27
1 I -0.27
2 Ag 0.27
3 Ag 0.27

AB/2AgI/2/rpa-pol-x.png AB/2AgI/2/rpa-pol-z.png
AB/2AgI/2/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 1.879
Interband polarizability (y) [Å] 1.879
Interband polarizability (z) [Å] 0.415
Plasma frequency (x) [eV Å0.5] 0.000
Plasma frequency (y) [eV Å0.5] 0.000

AB/2AgI/2/absx.png
Exciton binding energy (BSE) [eV] 1.08
AB/2AgI/2/absz.png

Miscellaneous details
Unique ID 2AgI-2
Number of atoms 4
Number of species 2
Formula Ag2I2
Reduced formula AgI
Stoichiometry AB
Unit cell area [Å2] 20.502
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB/AgI/Ag2I2-d7506967a8d5
Old uid Ag2I2-d7506967a8d5
Space group (bulk in AA-stacking) P4/nmm
Space group number (bulk in AA-stacking) 129
Point group 4/mmm
Inversion symmetry Yes
Layer group number 64
Layer group p4/nmm
2D Bravais type Square (tp)
Thickness [Å] 3.699
Structure origin original03-18
Band gap (PBE) [eV] 1.874
Direct band gap (PBE) [eV] 1.874
gap_dir_nosoc 2.153
Vacuum level [eV] 2.944
Fermi level wrt. vacuum (PBE) [eV] -4.523
Miscellaneous details
Valence band maximum wrt. vacuum (PBE) [eV] -5.460
Conduction band minimum wrt. vacuum (PBE) [eV] -3.586
minhessianeig -0.000
Dynamically stable No
Band gap (HSE06) [eV] 2.922
Direct band gap (HSE06) [eV] 2.922
Fermi level wrt. vacuum (HSE) [eV] -4.765
Valence band maximum wrt. vacuum (HSE06) [eV] -6.226
Conduction band minimum wrt. vacuum (HSE06) [eV] -3.304
E_B 1.082
Interband polarizability (x) [Å] 1.879
Interband polarizability (y) [Å] 1.879
Interband polarizability (z) [Å] 0.415
Plasma frequency (x) [eV Å0.5] 0.000
Plasma frequency (y) [eV Å0.5] 0.000
Energy [eV] -9.648
COD id of parent bulk structure COD 1509387
Magnetic No
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] 0.016
Heat of formation [eV/atom] -0.253