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Structure info
Layer group p1
Layer group number 1
Structure origin Wang23
Stability
Energy above convex hull [eV/atom] 0.042
Heat of formation [eV/atom] -0.189
Dynamically stable Yes
Basic properties
Magnetic No
Band gap (PBE) [eV] 1.344
Band gap (HSE06) [eV] 2.289
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 6.873 -0.778 0.000 Yes
2 -2.803 11.505 0.000 Yes
3 -0.000 0.000 21.874 No
Lengths [Å] 6.916 11.842 21.874
Angles [°] 90.000 90.000 110.152

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 Ag6I8
Stoichiometry A3B4
Number of atoms 14
Unit cell area [Å2] 76.889
Thickness [Å] 6.820

Ag6I8 (2Ag3I4-1)
Heat of formation [eV/atom] -0.19
Energy above convex hull [eV/atom] 0.04
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

A3B4/2Ag3I4/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

Cij (N/m) xx yy xy
xx 3.86 1.88 0.84
yy 1.95 6.92 -0.95
xy 0.45 -1.18 6.31
Stiffness tensor eigenvalues
Eigenvalue 0 2.64 N/m
Eigenvalue 1 6.34 N/m
Eigenvalue 2 8.10 N/m

cij [e/Å] xx yy xy
x -0.07 -0.10 0.01
y 0.02 0.01 0.01
z 0.00 -0.00 0.00
cijclamped [e/Å] xx yy xy
x 0.04 -0.01 -0.01
y 0.01 -0.00 -0.01
z 0.01 -0.00 -0.00

Key values [eV]
Band gap (PBE) 1.344
Direct band gap (PBE) 1.346
Valence band maximum wrt. vacuum (PBE) -5.746
Conduction band minimum wrt. vacuum (PBE) -4.402
DOS BZ

Key values [eV]
Band gap (HSE06) 2.289
Direct band gap (HSE06) 2.293
Valence band maximum wrt. vacuum (HSE06) -6.530
Conduction band minimum wrt. vacuum (HSE06) -4.241

ZIij ux uy uz
Px -0.98 -0.05 -0.03
Py -0.02 -1.26 0.03
Pz -0.00 -0.00 -0.21
ZIij ux uy uz
Px -1.02 0.19 -0.06
Py 0.11 -1.15 0.04
Pz -0.03 0.02 -0.10
ZIij ux uy uz
Px 2.57 1.48 1.32
Py 1.29 0.40 0.60
Pz 0.66 0.34 0.10
ZIij ux uy uz
Px -1.41 -0.03 -0.28
Py -0.18 -0.88 -0.39
Pz -0.22 -0.19 -0.27
ZAgij ux uy uz
Px 0.77 0.14 -0.02
Py 0.01 0.96 -0.42
Pz -0.01 -0.10 0.27
ZAgij ux uy uz
Px 0.93 -0.70 -0.64
Py -0.11 0.93 -0.37
Pz -0.09 -0.05 0.33
ZAgij ux uy uz
Px 1.23 0.02 -0.28
Py 0.10 1.24 0.41
Pz -0.01 0.08 0.19
ZIij ux uy uz
Px -1.23 -0.26 0.20
Py -0.16 -0.92 0.08
Pz 0.02 -0.00 -0.19
ZIij ux uy uz
Px -0.74 -0.09 -0.09
Py 0.02 -0.64 -0.19
Pz 0.01 -0.04 -0.44
ZIij ux uy uz
Px -1.56 0.04 -0.01
Py 0.03 -1.39 0.21
Pz -0.03 0.00 -0.17
ZIij ux uy uz
Px -2.13 -0.68 -0.31
Py -0.76 -0.64 -0.25
Pz -0.34 -0.18 -0.31
ZAgij ux uy uz
Px 1.28 -0.09 -0.24
Py -0.10 1.01 -0.12
Pz -0.03 0.04 0.32
ZAgij ux uy uz
Px 1.22 -0.04 0.15
Py -0.07 0.93 0.07
Pz 0.01 0.03 0.40
ZAgij ux uy uz
Px 1.08 0.09 0.29
Py -0.17 1.40 0.29
Pz 0.05 0.05 0.08

Miscellaneous details
Unique ID 2Ag3I4-1
Number of atoms 14
Number of species 2
Formula Ag6I8
Reduced formula Ag3I4
Stoichiometry A3B4
Unit cell area [Å2] 76.889
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/A3B4/Ag3I4/Ag6I8-cc4fda55b706
Old uid Ag6I8-62ac4886d70e
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] 6.820
Structure origin Wang23
Band gap (PBE) [eV] 1.344
Direct band gap (PBE) [eV] 1.346
Miscellaneous details
gap_dir_nosoc 1.402
Vacuum level [eV] 2.463
Fermi level wrt. vacuum (PBE) [eV] -5.074
Valence band maximum wrt. vacuum (PBE) [eV] -5.746
Conduction band minimum wrt. vacuum (PBE) [eV] -4.402
minhessianeig -0.000
Dynamically stable Yes
Band gap (HSE06) [eV] 2.289
Direct band gap (HSE06) [eV] 2.293
Fermi level wrt. vacuum (HSE) [eV] -5.386
Valence band maximum wrt. vacuum (HSE06) [eV] -6.530
Conduction band minimum wrt. vacuum (HSE06) [eV] -4.241
Energy [eV] -31.508
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] 0.042
Heat of formation [eV/atom] -0.189