Structure info
Layer group p6/mmm
Layer group number 80
Structure origin Lyngby22_LDP
Stability
Energy above convex hull [eV/atom] 0.236
Heat of formation [eV/atom] 0.146
Dynamically stable Unknown
Basic properties
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.777 0.000 0.000 Yes
2 -2.388 4.137 0.000 Yes
3 0.000 -0.000 30.000 No
Lengths [Å] 4.777 4.777 30.000
Angles [°] 90.000 90.000 119.999

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 SeAg2
Stoichiometry AB2
Number of atoms 3
Unit cell area [Å2] 19.762
Thickness [Å] 0.000

SeAg2 (1SeAg2-1)
Heat of formation [eV/atom] 0.15
Energy above convex hull [eV/atom] 0.24
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 1SeAg2-1
Number of atoms 3
Number of species 2
Formula SeAg2
Reduced formula SeAg2
Stoichiometry AB2
Unit cell area [Å2] 19.762
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB2/SeAg2/SeAg2-c656fb8f4c8b
Old uid SeAg2-7c1d281dcefb
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] -8.725
Energy above convex hull [eV/atom] 0.236
Heat of formation [eV/atom] 0.146
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