Structure info
Layer group p-3m1
Layer group number 72
Structure origin Lyngby22_LDP
Stability
Energy above convex hull [eV/atom] 0.336
Heat of formation [eV/atom] 0.268
Dynamically stable Unknown
Basic properties
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.355 0.000 0.000 Yes
2 -2.177 3.765 0.000 Yes
3 -0.000 0.000 19.538 No
Lengths [Å] 4.355 4.349 19.538
Angles [°] 90.000 90.000 120.040

Symmetries
2D Bravais type Hexagonal (hp)
Layer group number 72
Layer group p-3m1
Space group number (bulk in AA-stacking) 164
Space group (bulk in AA-stacking) P-3m1
Point group -3m
Inversion symmetry Yes
Structure data
Formula Ag2Se2
Stoichiometry AB
Number of atoms 4
Unit cell area [Å2] 16.396
Thickness [Å] 3.302

Ag2Se2 (2AgSe-6)
Heat of formation [eV/atom] 0.27
Energy above convex hull [eV/atom] 0.34
Monolayers from C2DB
Se2Ag4 (2SeAg2-1) -0.09 eV/atom
Se8Ag16 (8SeAg2-1) -0.07 eV/atom
Ag4Se4 (4AgSe-1) -0.02 eV/atom
Ag2Se2 (2AgSe-1) 0.02 eV/atom
Ag8Se12 (4Ag2Se3-1) 0.03 eV/atom
Ag2Se4 (2AgSe2-1) 0.05 eV/atom
Ag2Se2 (2AgSe-2) 0.05 eV/atom
Ag2Se2 (2AgSe-3) 0.06 eV/atom
AgSe2 (1AgSe2-1) 0.11 eV/atom
SeAg2 (1SeAg2-1) 0.15 eV/atom
Ag2Se2 (2AgSe-4) 0.15 eV/atom
Ag2Se2 (2AgSe-5) 0.18 eV/atom
Ag2Se4 (2AgSe2-2) 0.19 eV/atom
Se2 (2Se-1) 0.21 eV/atom
AgSe2 (1AgSe2-2) 0.22 eV/atom
Ag2Se2, (2AgSe-6) 0.27 eV/atom
Se2 (2Se-2) 0.29 eV/atom
Ag2 (2Ag-1) 0.31 eV/atom
AgSe2 (1AgSe2-3) 0.32 eV/atom
Bulk crystals from OQMD123
Ag8Se4 -0.07 eV/atom
Ag4 0.00 eV/atom
Se3 0.00 eV/atom

Miscellaneous details
Unique ID 2AgSe-6
Number of atoms 4
Number of species 2
Formula Ag2Se2
Reduced formula AgSe
Stoichiometry AB
Unit cell area [Å2] 16.396
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB/AgSe/Ag2Se2-51796c2a88a9
Old uid Ag2Se2-28e5ba27a87e
Space group (bulk in AA-stacking) P-3m1
Space group number (bulk in AA-stacking) 164
Miscellaneous details
Point group -3m
Inversion symmetry Yes
Layer group number 72
Layer group p-3m1
2D Bravais type Hexagonal (hp)
Thickness [Å] 3.302
Structure origin Lyngby22_LDP
Dynamically stable Unknown
Energy [eV] -11.572
Energy above convex hull [eV/atom] 0.336
Heat of formation [eV/atom] 0.268
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