Structure info
Layer group p-3m1
Layer group number 72
Structure origin Wang23
Stability
Energy above convex hull [eV/atom] 0.072
Heat of formation [eV/atom] -0.058
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 3.979 -0.000 0.000 Yes
2 -1.989 3.446 0.000 Yes
3 0.000 -0.000 19.272 No
Lengths [Å] 3.979 3.979 19.272
Angles [°] 90.000 90.000 120.000

Symmetries
2D Bravais type Hexagonal (hp)
Layer group number 72
Layer group p-3m1
Space group number (bulk in AA-stacking) 164
Space group (bulk in AA-stacking) P-3m1
Point group -3m
Inversion symmetry Yes
Structure data
Formula AgCu2Se2
Stoichiometry AB2C2
Number of atoms 5
Unit cell area [Å2] 13.710
Thickness [Å] 4.238

AgCu2Se2 (1AgCu2Se2-1)
Heat of formation [eV/atom] -0.06
Energy above convex hull [eV/atom] 0.07
Monolayers from C2DB
Se2Cu3 (1Se2Cu3-1) -0.11 eV/atom
Se2Cu4 (2SeCu2-1) -0.11 eV/atom
Se2Ag4 (2SeAg2-1) -0.09 eV/atom
Cu2Se2 (2CuSe-1) -0.09 eV/atom
Cu2Se2 (2CuSe-2) -0.08 eV/atom
Ag2Cu2Se2 (2AgCuSe-1) -0.07 eV/atom
Cu2Se2 (2CuSe-3) -0.07 eV/atom
Se8Ag16 (8SeAg2-1) -0.07 eV/atom
Se5Cu6 (1Se5Cu6-1) -0.07 eV/atom
Ag2Cu2Se2 (2AgCuSe-2) -0.06 eV/atom
AgCu2Se2, (1AgCu2Se2-1) -0.06 eV/atom
Se2Cu4 (2SeCu2-2) -0.04 eV/atom
Cu2Se2 (2CuSe-4) -0.04 eV/atom
Ag4Se4 (4AgSe-1) -0.02 eV/atom
Cu2Se4 (2CuSe2-1) -0.00 eV/atom
Cu2Se2 (2CuSe-5) 0.02 eV/atom
Ag2Se2 (2AgSe-1) 0.02 eV/atom
CuSe2 (1CuSe2-1) 0.03 eV/atom
Ag8Se12 (4Ag2Se3-1) 0.03 eV/atom
AgCuSe2 (1AgCuSe2-1) 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
AgCuSe2 (1AgCuSe2-2) 0.08 eV/atom
Cu2Se4 (2CuSe2-2) 0.10 eV/atom
AgSe2 (1AgSe2-1) 0.11 eV/atom
CuSe2 (1CuSe2-2) 0.12 eV/atom
Cu2Se2 (2CuSe-6) 0.12 eV/atom
SeCu2 (1SeCu2-1) 0.14 eV/atom
SeAg2 (1SeAg2-1) 0.15 eV/atom
Ag2Se2 (2AgSe-4) 0.15 eV/atom
CuSe2 (1CuSe2-3) 0.17 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
Cu6Se4 -0.15 eV/atom
Cu6Se6 -0.14 eV/atom
Cu2Se4 -0.10 eV/atom
Ag8Se4 -0.07 eV/atom
Ag4 0.00 eV/atom
Cu 0.00 eV/atom
Se3 0.00 eV/atom

AB2C2/1AgCu2Se2/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.06

Cij (N/m) xx yy xy
xx 59.02 40.95 0.14
yy 41.24 58.40 0.26
xy 0.00 0.00 7.34
Stiffness tensor eigenvalues
Eigenvalue 0 7.34 N/m
Eigenvalue 1 17.61 N/m
Eigenvalue 2 99.81 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -5.568
DOS BZ

Atom No. Chemical symbol Charges [|e|]
0 Cu 0.33
1 Cu 0.33
2 Se -0.43
3 Se -0.43
4 Ag 0.20

Miscellaneous details
Unique ID 1AgCu2Se2-1
Number of atoms 5
Number of species 3
Formula AgCu2Se2
Reduced formula AgCu2Se2
Stoichiometry AB2C2
Unit cell area [Å2] 13.710
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB2C2/AgCu2Se2/AgCu2Se2-fbda93210009
Old uid AgCu2Se2-ce54679041b2
Space group (bulk in AA-stacking) P-3m1
Space group number (bulk in AA-stacking) 164
Point group -3m
Inversion symmetry Yes
Layer group number 72
Layer group p-3m1
2D Bravais type Hexagonal (hp)
Thickness [Å] 4.238
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] 4.059
Fermi level wrt. vacuum (PBE) [eV] -5.568
minhessianeig -0.056
Dynamically stable No
Energy [eV] -17.450
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] 0.072
Heat of formation [eV/atom] -0.058