C2DB-logo

Structure info
Layer group p-4m2
Layer group number 59
Structure origin original03-18
Stability
Energy above convex hull [eV/atom] 0.157
Heat of formation [eV/atom] 0.112
Dynamically stable Yes
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.000
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 2.874 0.000 0.000 Yes
2 0.000 2.874 0.000 Yes
3 0.000 0.000 18.748 No
Lengths [Å] 2.874 2.874 18.748
Angles [°] 90.000 90.000 90.000

Symmetries
2D Bravais type Square (tp)
Layer group number 59
Layer group p-4m2
Space group number (bulk in AA-stacking) 115
Space group (bulk in AA-stacking) P-4m2
Point group -42m
Inversion symmetry No
Structure data
Formula AgSe2
Stoichiometry AB2
Number of atoms 3
Unit cell area [Å2] 8.261
Thickness [Å] 4.661

AgSe2 (1AgSe2-1)
Heat of formation [eV/atom] 0.11
Energy above convex hull [eV/atom] 0.16
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

AB2/1AgSe2/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

Cij (N/m) xx yy xy
xx 68.46 53.40 -0.00
yy 54.02 67.60 -0.00
xy 0.00 0.00 4.77
Stiffness tensor eigenvalues
Eigenvalue 0 4.77 N/m
Eigenvalue 1 14.32 N/m
Eigenvalue 2 121.74 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -5.200
DOS BZ

AB2/1AgSe2/1/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Ag 0.23
1 Se -0.11
2 Se -0.11

AB2/1AgSe2/1/rpa-pol-x.png AB2/1AgSe2/1/rpa-pol-z.png
AB2/1AgSe2/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 91.420
Interband polarizability (y) [Å] 91.450
Interband polarizability (z) [Å] 0.556
Plasma frequency (x) [eV Å0.5] 19.233
Plasma frequency (y) [eV Å0.5] 19.254

AB2/1AgSe2/1/Raman.png
Mode Frequency (1/cm) Degeneracy
Mode 1 0. 3
Mode 2 40.6 2
Mode 3 48.6 2
Mode 4 126.9 1
Mode 5 174.5 1

Miscellaneous details
Unique ID 1AgSe2-1
Number of atoms 3
Number of species 2
Formula AgSe2
Reduced formula AgSe2
Stoichiometry AB2
Unit cell area [Å2] 8.261
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB2/AgSe2/AgSe2-1500089b9f63
Old uid AgSe2-1500089b9f63
Space group (bulk in AA-stacking) P-4m2
Space group number (bulk in AA-stacking) 115
Point group -42m
Inversion symmetry No
Layer group number 59
Layer group p-4m2
2D Bravais type Square (tp)
Thickness [Å] 4.661
Structure origin original03-18
Band gap (PBE) [eV] 0.000
Miscellaneous details
Direct band gap (PBE) [eV] 0.000
gap_dir_nosoc 0.000
Vacuum level [eV] 4.842
Fermi level wrt. vacuum (PBE) [eV] -5.200
minhessianeig -0.000
Dynamically stable Yes
Interband polarizability (x) [Å] 91.420
Interband polarizability (y) [Å] 91.450
Interband polarizability (z) [Å] 0.556
Plasma frequency (x) [eV Å0.5] 19.233
Plasma frequency (y) [eV Å0.5] 19.254
Energy [eV] -9.468
Magnetic No
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] 0.157
Heat of formation [eV/atom] 0.112