Structure info
Layer group cmme
Layer group number 48
Structure origin Wang23
Stability
Energy above convex hull [eV/atom] 0.022
Heat of formation [eV/atom] -0.068
Dynamically stable Unknown
Basic properties
Magnetic No
Band gap (PBE) [eV] 2.003
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 17.678 0.000 0.000 Yes
2 -0.000 7.630 0.000 Yes
3 0.000 -0.000 18.409 No
Lengths [Å] 17.678 7.630 18.409
Angles [°] 90.000 90.000 90.000

Symmetries
2D Bravais type Centered rectangular (oc)
Layer group number 48
Layer group cmme
Space group number (bulk in AA-stacking) 67
Space group (bulk in AA-stacking) Cmme
Point group mmm
Inversion symmetry Yes
Structure data
Formula Ag16Se8
Stoichiometry AB2
Number of atoms 24
Unit cell area [Å2] 134.881
Thickness [Å] 3.278

Se8Ag16 (8SeAg2-1)
Heat of formation [eV/atom] -0.07
Energy above convex hull [eV/atom] 0.02
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

Cij (N/m) xx yy xy
xx 33.34 -1.08 -0.01
yy -1.27 7.50 -0.00
xy 0.00 0.00 10.78
Stiffness tensor eigenvalues
Eigenvalue 0 7.44 N/m
Eigenvalue 1 10.78 N/m
Eigenvalue 2 33.39 N/m

Key values [eV]
Band gap (PBE) 2.003
Direct band gap (PBE) 2.050
Valence band maximum wrt. vacuum (PBE) -5.626
Conduction band minimum wrt. vacuum (PBE) -3.623
DOS BZ

Miscellaneous details
Unique ID 8SeAg2-1
Number of atoms 24
Number of species 2
Formula Ag16Se8
Reduced formula Ag2Se
Stoichiometry AB2
Unit cell area [Å2] 134.881
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB2/SeAg2/Se8Ag16-98634e814be8
Old uid Se8Ag16-6e5c54bc827c
Space group (bulk in AA-stacking) Cmme
Space group number (bulk in AA-stacking) 67
Point group mmm
Inversion symmetry Yes
Layer group number 48
Layer group cmme
2D Bravais type Centered rectangular (oc)
Thickness [Å] 3.278
Miscellaneous details
Structure origin Wang23
Band gap (PBE) [eV] 2.003
Direct band gap (PBE) [eV] 2.050
gap_dir_nosoc 2.063
Vacuum level [eV] 2.281
Fermi level wrt. vacuum (PBE) [eV] -4.624
Valence band maximum wrt. vacuum (PBE) [eV] -5.626
Conduction band minimum wrt. vacuum (PBE) [eV] -3.623
Dynamically stable Unknown
Energy [eV] -74.926
Magnetic No
Total magnetic moment [μB] 0.000
Spin axis z
Magnetic anisotropy energy, xz [meV/unit cell] 0.000
Magnetic anisotropy energy, yz [meV/unit cell] 0.000
Energy above convex hull [eV/atom] 0.022
Heat of formation [eV/atom] -0.068
This work is licensed under a Creative Commons Attribution-Noncomercial 4.0 International License.
Creative Commons License
Powered by Bottle and CAMD-Web