Structure info
Layer group p1
Layer group number 1
Structure origin Lyngby22_CDVAE
Stability
Energy above convex hull [eV/atom] 0.149
Heat of formation [eV/atom] -0.005
Dynamically stable Unknown
Basic properties
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 5.779 1.049 0.000 Yes
2 0.091 4.454 0.000 Yes
3 0.000 0.000 21.523 No
Lengths [Å] 5.874 4.455 21.523
Angles [°] 90.000 90.000 78.542

Symmetries
2D Bravais type Oblique (mp)
Layer group number 1
Layer group p1
Space group number (bulk in AA-stacking) 1
Space group (bulk in AA-stacking) P1
Point group 1
Inversion symmetry No
Structure data
Formula SeAg2I2S2
Stoichiometry AB2C2D2
Number of atoms 7
Unit cell area [Å2] 25.645
Thickness [Å] 6.523

SeAg2I2S2 (1SeAg2I2S2-1)
Heat of formation [eV/atom] -0.00
Energy above convex hull [eV/atom] 0.15
Monolayers from C2DB
Ag2I2 (2AgI-1) -0.26 eV/atom
Ag2I2 (2AgI-2) -0.25 eV/atom
Ag6I6 (6AgI-1) -0.24 eV/atom
Ag5I5 (5AgI-1) -0.24 eV/atom
Ag6I6 (6AgI-2) -0.23 eV/atom
Ag2I2 (2AgI-3) -0.22 eV/atom
Ag6I6 (6AgI-3) -0.22 eV/atom
Ag6I6 (6AgI-4) -0.21 eV/atom
Ag3I3 (3AgI-1) -0.21 eV/atom
Ag3I3 (3AgI-2) -0.21 eV/atom
AgI (1AgI-1) -0.20 eV/atom
Ag2I2 (2AgI-4) -0.19 eV/atom
Ag6I8 (2Ag3I4-1) -0.19 eV/atom
I12Ag15 (3I4Ag5-1) -0.17 eV/atom
Ag6I12 (6AgI2-1) -0.16 eV/atom
Ag3I5 (1Ag3I5-1) -0.14 eV/atom
Ag2I6 (2AgI3-1) -0.13 eV/atom
Ag2I2Se4 (2AgISe2-1) -0.12 eV/atom
Ag4I8 (4AgI2-1) -0.12 eV/atom
Ag2I4 (2AgI2-1) -0.12 eV/atom
Ag2I6 (2AgI3-2) -0.11 eV/atom
Ag4I8 (4AgI2-2) -0.10 eV/atom
Ag4I12 (4AgI3-1) -0.09 eV/atom
Se2Ag4 (2SeAg2-1) -0.09 eV/atom
Ag2I2S4 (2AgIS2-1) -0.09 eV/atom
Ag4I4Se4 (4AgISe-1) -0.08 eV/atom
Ag2I4 (2AgI2-2) -0.08 eV/atom
S2Ag4 (2SAg2-1) -0.08 eV/atom
S4Ag8 (4SAg2-1) -0.07 eV/atom
AgI3 (1AgI3-1) -0.07 eV/atom
Se8Ag16 (8SeAg2-1) -0.07 eV/atom
AgI2 (1AgI2-1) -0.06 eV/atom
AgI2 (1AgI2-2) -0.06 eV/atom
S2Ag4 (2SAg2-2) -0.04 eV/atom
Ag4Se4 (4AgSe-1) -0.02 eV/atom
Ag4I4S4 (4AgIS-1) -0.02 eV/atom
AgSeI2 (1AgSeI2-1) -0.01 eV/atom
SeAg2I2S2, (1SeAg2I2S2-1) -0.00 eV/atom
S4Ag8 (4SAg2-2) 0.00 eV/atom
Ag2I2Se2 (2AgISe-1) 0.01 eV/atom
Ag2Se2 (2AgSe-1) 0.02 eV/atom
AgI2 (1AgI2-3) 0.03 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
Ag2I6 (2AgI3-3) 0.07 eV/atom
Ag2I6 (2AgI3-4) 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
Ag2I2S2 (2AgIS-1) 0.17 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
AgI -0.27 eV/atom
Ag4S2 -0.07 eV/atom
Ag8Se4 -0.07 eV/atom
Ag4 0.00 eV/atom
I4 0.00 eV/atom
S48 0.00 eV/atom
Se3 0.00 eV/atom

Miscellaneous details
Unique ID 1SeAg2I2S2-1
Number of atoms 7
Number of species 4
Formula SeAg2I2S2
Reduced formula SeAg2I2S2
Stoichiometry AB2C2D2
Unit cell area [Å2] 25.645
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_CDVAE/AB2C2D2/SeAg2I2S2/SeAg2I2S2-609fcf990366
Old uid SeAg2I2S2-8de38018021f
Space group (bulk in AA-stacking) P1
Space group number (bulk in AA-stacking) 1
Miscellaneous details
Point group 1
Inversion symmetry No
Layer group number 1
Layer group p1
2D Bravais type Oblique (mp)
Thickness [Å] 6.523
Structure origin Lyngby22_CDVAE
Dynamically stable Unknown
Energy [eV] -20.309
Energy above convex hull [eV/atom] 0.149
Heat of formation [eV/atom] -0.005
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