Structure info
Layer group p6/mmm
Layer group number 80
Structure origin Lyngby22_LDP
Stability
Energy above convex hull [eV/atom] 0.306
Heat of formation [eV/atom] 0.231
Dynamically stable Unknown
Basic properties
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.601 0.000 0.000 Yes
2 -2.300 3.984 0.000 Yes
3 0.000 0.000 30.000 No
Lengths [Å] 4.601 4.600 30.000
Angles [°] 90.000 90.000 119.998

Symmetries
2D Bravais type Hexagonal (hp)
Layer group number 80
Layer group p6/mmm
Space group number (bulk in AA-stacking) 191
Space group (bulk in AA-stacking) P6/mmm
Point group 6/mmm
Inversion symmetry Yes
Structure data
Formula SAg2
Stoichiometry AB2
Number of atoms 3
Unit cell area [Å2] 18.330
Thickness [Å] 0.000

SAg2 (1SAg2-1)
Heat of formation [eV/atom] 0.23
Energy above convex hull [eV/atom] 0.31
Monolayers from C2DB
S2Ag4 (2SAg2-1) -0.08 eV/atom
S4Ag8 (4SAg2-1) -0.07 eV/atom
S2Ag4 (2SAg2-2) -0.04 eV/atom
S4Ag8 (4SAg2-2) 0.00 eV/atom
Ag6S6 (6AgS-1) 0.03 eV/atom
Ag2S2 (2AgS-1) 0.06 eV/atom
Ag2S4 (2AgS2-1) 0.07 eV/atom
Ag4S6 (2Ag2S3-1) 0.07 eV/atom
Ag4S6 (2Ag2S3-2) 0.08 eV/atom
Ag4S6 (2Ag2S3-3) 0.08 eV/atom
Ag4S6 (2Ag2S3-4) 0.09 eV/atom
Ag2S2 (2AgS-2) 0.12 eV/atom
Ag4S16 (4AgS4-1) 0.20 eV/atom
SAg2, (1SAg2-1) 0.23 eV/atom
Ag2S2 (2AgS-3) 0.23 eV/atom
Ag2S2 (2AgS-4) 0.25 eV/atom
Ag2S2 (2AgS-5) 0.28 eV/atom
AgS2 (1AgS2-1) 0.30 eV/atom
Ag2S5 (1Ag2S5-1) 0.30 eV/atom
Ag2S2 (2AgS-6) 0.30 eV/atom
Ag2 (2Ag-1) 0.31 eV/atom
Ag2S4 (2AgS2-2) 0.37 eV/atom
AgS2 (1AgS2-2) 0.43 eV/atom
S2 (2S-1) 0.45 eV/atom
AgS2 (1AgS2-3) 0.49 eV/atom
S2 (2S-2) 0.62 eV/atom
Bulk crystals from OQMD123
Ag4S2 -0.07 eV/atom
Ag4 0.00 eV/atom
S48 0.00 eV/atom

Miscellaneous details
Unique ID 1SAg2-1
Number of atoms 3
Number of species 2
Formula SAg2
Reduced formula SAg2
Stoichiometry AB2
Unit cell area [Å2] 18.330
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB2/SAg2/SAg2-acc104d1f58b
Old uid SAg2-09f8518ee669
Space group (bulk in AA-stacking) P6/mmm
Space group number (bulk in AA-stacking) 191
Miscellaneous details
Point group 6/mmm
Inversion symmetry Yes
Layer group number 80
Layer group p6/mmm
2D Bravais type Hexagonal (hp)
Thickness [Å] 0.000
Structure origin Lyngby22_LDP
Dynamically stable Unknown
Energy [eV] -9.065
Energy above convex hull [eV/atom] 0.306
Heat of formation [eV/atom] 0.231
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