Structure info
Layer group p1
Layer group number 1
Stability
Energy above convex hull [eV/atom] 0.064
Heat of formation [eV/atom] -0.175
Dynamically stable Unknown
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.000
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 -6.465 -4.006 0.000 Yes
2 -0.033 8.032 0.000 Yes
3 0.000 -0.000 28.063 No
Lengths [Å] 7.605 8.032 28.063
Angles [°] 90.000 90.000 121.547

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 I12Ag15
Stoichiometry A4B5
Number of atoms 27
Unit cell area [Å2] 52.054
Thickness [Å] 14.784

I12Ag15 (3I4Ag5-1)
Heat of formation [eV/atom] -0.17
Energy above convex hull [eV/atom] 0.06
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

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -5.107
DOS BZ

Miscellaneous details
Unique ID 3I4Ag5-1
Number of atoms 27
Number of species 2
Formula I12Ag15
Reduced formula I4Ag5
Stoichiometry A4B5
Unit cell area [Å2] 52.054
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_intercalated/A4B5/I4Ag5/I12Ag15-3d53b0f18954
Old uid I12Ag15-82a3504c53b8
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)
Miscellaneous details
Thickness [Å] 14.784
Band gap (PBE) [eV] 0.000
Direct band gap (PBE) [eV] 0.000
gap_dir_nosoc 0.000
Vacuum level [eV] 5.249
Fermi level wrt. vacuum (PBE) [eV] -5.107
Dynamically stable Unknown
Energy [eV] -65.055
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] 0.064
Heat of formation [eV/atom] -0.175