Structure info
Layer group c222
Layer group number 22
Structure origin Lyngby22_LDP
Stability
Energy above convex hull [eV/atom] 0.378
Heat of formation [eV/atom] 0.339
Dynamically stable Unknown
Basic properties
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 5.607 -0.000 0.000 Yes
2 -2.804 6.875 0.000 Yes
3 0.000 0.000 31.731 No
Lengths [Å] 5.607 7.424 31.731
Angles [°] 90.000 90.000 112.186

Symmetries
2D Bravais type Centered rectangular (oc)
Layer group number 22
Layer group c222
Space group number (bulk in AA-stacking) 21
Space group (bulk in AA-stacking) C222
Point group 222
Inversion symmetry No
Structure data
Formula SeAg2S4
Stoichiometry AB2C4
Number of atoms 7
Unit cell area [Å2] 38.548
Thickness [Å] 2.805

SeAg2S4 (1SeAg2S4-1)
Heat of formation [eV/atom] 0.34
Energy above convex hull [eV/atom] 0.38
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 1SeAg2S4-1
Number of atoms 7
Number of species 3
Formula SeAg2S4
Reduced formula SeAg2S4
Stoichiometry AB2C4
Unit cell area [Å2] 38.548
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB2C4/SeAg2S4/SeAg2S4-928a93bad8cc
Old uid SeAg2S4-a7cc59b9a176
Space group (bulk in AA-stacking) C222
Space group number (bulk in AA-stacking) 21
Miscellaneous details
Point group 222
Inversion symmetry No
Layer group number 22
Layer group c222
2D Bravais type Centered rectangular (oc)
Thickness [Å] 2.805
Structure origin Lyngby22_LDP
Dynamically stable Unknown
Energy [eV] -23.100
Energy above convex hull [eV/atom] 0.378
Heat of formation [eV/atom] 0.339
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