Structure info
Layer group p2_1/b11
Layer group number 17
Structure origin Lyngby22_LDP
Stability
Energy above convex hull [eV/atom] 0.270
Heat of formation [eV/atom] 0.240
Dynamically stable Unknown
Basic properties
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 6.643 0.000 0.000 Yes
2 0.000 11.549 0.000 Yes
3 0.000 -0.000 33.113 No
Lengths [Å] 6.643 11.549 33.113
Angles [°] 90.000 90.000 89.996

Symmetries
2D Bravais type Rectangular (op)
Layer group number 17
Layer group p2_1/b11
Space group number (bulk in AA-stacking) 14
Space group (bulk in AA-stacking) P2_1/c
Point group 2/m
Inversion symmetry Yes
Structure data
Formula Se2Ag4S12
Stoichiometry AB2C6
Number of atoms 18
Unit cell area [Å2] 76.717
Thickness [Å] 3.668

Se2Ag4S12 (2SeAg2S6-1)
Heat of formation [eV/atom] 0.24
Energy above convex hull [eV/atom] 0.27
Monolayers from C2DB
Se2Ag4 (2SeAg2-1) -0.09 eV/atom
S2Ag4 (2SAg2-1) -0.08 eV/atom
S4Ag8 (4SAg2-1) -0.07 eV/atom
Se8Ag16 (8SeAg2-1) -0.07 eV/atom
S2Ag4 (2SAg2-2) -0.04 eV/atom
Ag4Se4 (4AgSe-1) -0.02 eV/atom
S4Ag8 (4SAg2-2) 0.00 eV/atom
Ag2Se2 (2AgSe-1) 0.02 eV/atom
Ag8Se12 (4Ag2Se3-1) 0.03 eV/atom
Ag6S6 (6AgS-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
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
AgSe2 (1AgSe2-1) 0.11 eV/atom
Ag2S2 (2AgS-2) 0.12 eV/atom
SeAg2 (1SeAg2-1) 0.15 eV/atom
Ag2Se2 (2AgSe-4) 0.15 eV/atom
Ag2Se2 (2AgSe-5) 0.18 eV/atom
Ag4Se4S12 (4AgSeS3-1) 0.19 eV/atom
Ag2Se4 (2AgSe2-2) 0.19 eV/atom
Ag4S16 (4AgS4-1) 0.20 eV/atom
Se2 (2Se-1) 0.21 eV/atom
AgSe2 (1AgSe2-2) 0.22 eV/atom
SAg2 (1SAg2-1) 0.23 eV/atom
Ag2S2 (2AgS-3) 0.23 eV/atom
Se2Ag4S12, (2SeAg2S6-1) 0.24 eV/atom
Ag2S2 (2AgS-4) 0.25 eV/atom
Ag2Se2 (2AgSe-6) 0.27 eV/atom
Ag2S2 (2AgS-5) 0.28 eV/atom
Se2 (2Se-2) 0.29 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
AgSe2 (1AgSe2-3) 0.32 eV/atom
SeAg2S4 (1SeAg2S4-1) 0.34 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
Ag8Se4 -0.07 eV/atom
Ag4 0.00 eV/atom
S48 0.00 eV/atom
Se3 0.00 eV/atom

Miscellaneous details
Unique ID 2SeAg2S6-1
Number of atoms 18
Number of species 3
Formula Se2Ag4S12
Reduced formula SeAg2S6
Stoichiometry AB2C6
Unit cell area [Å2] 76.717
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB2C6/SeAg2S6/Se2Ag4S12-6b4699473ddc
Old uid Se2Ag4S12-0fdf378927af
Space group (bulk in AA-stacking) P2_1/c
Space group number (bulk in AA-stacking) 14
Miscellaneous details
Point group 2/m
Inversion symmetry Yes
Layer group number 17
Layer group p2_1/b11
2D Bravais type Rectangular (op)
Thickness [Å] 3.668
Structure origin Lyngby22_LDP
Dynamically stable Unknown
Energy [eV] -62.946
Energy above convex hull [eV/atom] 0.270
Heat of formation [eV/atom] 0.240
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