Structure info
Layer group cm2e
Layer group number 36
Structure origin Wang23
Stability
Energy above convex hull [eV/atom] 0.039
Heat of formation [eV/atom] -0.074
Dynamically stable No
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.475
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.897 0.023 0.000 Yes
2 -2.469 4.017 0.000 Yes
3 0.000 -0.000 18.955 No
Lengths [Å] 4.897 4.715 18.955
Angles [°] 90.000 90.000 121.305

Symmetries
2D Bravais type Centered rectangular (oc)
Layer group number 36
Layer group cm2e
Space group number (bulk in AA-stacking) 39
Space group (bulk in AA-stacking) Aem2
Point group mm2
Inversion symmetry No
Structure data
Formula Ag2Cu2Se2
Stoichiometry ABC
Number of atoms 6
Unit cell area [Å2] 19.730
Thickness [Å] 3.968

Ag2Cu2Se2 (2AgCuSe-1)
Heat of formation [eV/atom] -0.07
Energy above convex hull [eV/atom] 0.04
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

ABC/2AgCuSe/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.29

Cij (N/m) xx yy xy
xx 46.94 5.96 -0.01
yy 5.65 28.81 0.02
xy 0.33 0.13 16.36
Stiffness tensor eigenvalues
Eigenvalue 0 16.36 N/m
Eigenvalue 1 27.11 N/m
Eigenvalue 2 48.64 N/m

Key values [eV]
Band gap (PBE) 0.475
Direct band gap (PBE) 0.475
Valence band maximum wrt. vacuum (PBE) -4.893
Conduction band minimum wrt. vacuum (PBE) -4.418
DOS BZ

Atom No. Chemical symbol Charges [|e|]
0 Cu 0.23
1 Cu 0.23
2 Ag 0.22
3 Ag 0.22
4 Se -0.45
5 Se -0.45

Miscellaneous details
Unique ID 2AgCuSe-1
Number of atoms 6
Number of species 3
Formula Ag2Cu2Se2
Reduced formula AgCuSe
Stoichiometry ABC
Unit cell area [Å2] 19.730
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/ABC/AgCuSe/Ag2Cu2Se2-040bfbebdbb3
Old uid Ag2Cu2Se2-11cf11399f51
Space group (bulk in AA-stacking) Aem2
Space group number (bulk in AA-stacking) 39
Point group mm2
Inversion symmetry No
Layer group number 36
Layer group cm2e
2D Bravais type Centered rectangular (oc)
Thickness [Å] 3.968
Structure origin Wang23
Miscellaneous details
Band gap (PBE) [eV] 0.475
Direct band gap (PBE) [eV] 0.475
gap_dir_nosoc 0.501
Vacuum level [eV] 3.338
Fermi level wrt. vacuum (PBE) [eV] -4.655
Valence band maximum wrt. vacuum (PBE) [eV] -4.893
Conduction band minimum wrt. vacuum (PBE) [eV] -4.418
minhessianeig -0.289
Dynamically stable No
Energy [eV] -20.440
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] 0.039
Heat of formation [eV/atom] -0.074