Structure info
Layer group pmma
Layer group number 41
Structure origin Wang23
Stability
Energy above convex hull [eV/atom] 0.043
Heat of formation [eV/atom] -0.024
Dynamically stable No
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.000
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 6.083 -0.000 0.000 Yes
2 0.000 4.072 0.000 Yes
3 -0.000 0.000 20.027 No
Lengths [Å] 6.083 4.072 20.027
Angles [°] 90.000 90.000 90.000

Symmetries
2D Bravais type Rectangular (op)
Layer group number 41
Layer group pmma
Space group number (bulk in AA-stacking) 51
Space group (bulk in AA-stacking) Pmma
Point group mmm
Inversion symmetry Yes
Structure data
Formula Ag4Se4
Stoichiometry AB
Number of atoms 8
Unit cell area [Å2] 24.773
Thickness [Å] 5.007

Ag4Se4 (4AgSe-1)
Heat of formation [eV/atom] -0.02
Energy above convex hull [eV/atom] 0.04
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

AB/4AgSe/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] 0.00

Cij (N/m) xx yy xy
xx 73.22 40.61 0.00
yy 39.89 60.35 0.00
xy -0.00 -0.00 -9.57
Stiffness tensor eigenvalues
Eigenvalue 0 -9.57 N/m
Eigenvalue 1 26.02 N/m
Eigenvalue 2 107.55 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -5.068
DOS BZ

Atom No. Chemical symbol Charges [|e|]
0 Ag 0.28
1 Ag 0.28
2 Ag 0.19
3 Ag 0.19
4 Se -0.22
5 Se -0.22
6 Se -0.25
7 Se -0.25

Miscellaneous details
Unique ID 4AgSe-1
Number of atoms 8
Number of species 2
Formula Ag4Se4
Reduced formula AgSe
Stoichiometry AB
Unit cell area [Å2] 24.773
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB/AgSe/Ag4Se4-861be2802d91
Old uid Ag4Se4-c9116e184acc
Space group (bulk in AA-stacking) Pmma
Space group number (bulk in AA-stacking) 51
Point group mmm
Inversion symmetry Yes
Layer group number 41
Layer group pmma
2D Bravais type Rectangular (op)
Thickness [Å] 5.007
Miscellaneous details
Structure origin Wang23
Band gap (PBE) [eV] 0.000
Direct band gap (PBE) [eV] 0.000
gap_dir_nosoc 0.000
Vacuum level [eV] 3.875
Fermi level wrt. vacuum (PBE) [eV] -5.068
minhessianeig 0.000
Dynamically stable No
Energy [eV] -25.485
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] 0.043
Heat of formation [eV/atom] -0.024