Structure info
Layer group p31m
Layer group number 70
Structure origin Wang23
Stability
Energy above convex hull [eV/atom] 0.079
Heat of formation [eV/atom] -0.066
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 6.833 0.000 0.000 Yes
2 -3.417 5.918 0.000 Yes
3 -0.000 -0.000 18.572 No
Lengths [Å] 6.833 6.833 18.572
Angles [°] 90.000 90.000 120.000

Symmetries
2D Bravais type Hexagonal (hp)
Layer group number 70
Layer group p31m
Space group number (bulk in AA-stacking) 157
Space group (bulk in AA-stacking) P31m
Point group 3m
Inversion symmetry No
Structure data
Formula Se5Cu6
Stoichiometry A5B6
Number of atoms 11
Unit cell area [Å2] 40.436
Thickness [Å] 3.572

Se5Cu6 (1Se5Cu6-1)
Heat of formation [eV/atom] -0.07
Energy above convex hull [eV/atom] 0.08
Monolayers from C2DB
Se2Cu3 (1Se2Cu3-1) -0.11 eV/atom
Se2Cu4 (2SeCu2-1) -0.11 eV/atom
Cu2Se2 (2CuSe-1) -0.09 eV/atom
Cu2Se2 (2CuSe-2) -0.08 eV/atom
Cu2Se2 (2CuSe-3) -0.07 eV/atom
Se5Cu6, (1Se5Cu6-1) -0.07 eV/atom
Se2Cu4 (2SeCu2-2) -0.04 eV/atom
Cu2Se2 (2CuSe-4) -0.04 eV/atom
Cu2Se4 (2CuSe2-1) -0.00 eV/atom
Cu2Se2 (2CuSe-5) 0.02 eV/atom
CuSe2 (1CuSe2-1) 0.03 eV/atom
Cu2Se4 (2CuSe2-2) 0.10 eV/atom
CuSe2 (1CuSe2-2) 0.12 eV/atom
Cu2Se2 (2CuSe-6) 0.12 eV/atom
SeCu2 (1SeCu2-1) 0.14 eV/atom
CuSe2 (1CuSe2-3) 0.17 eV/atom
Se2 (2Se-1) 0.21 eV/atom
Se2 (2Se-2) 0.29 eV/atom
Bulk crystals from OQMD123
Cu6Se4 -0.15 eV/atom
Cu6Se6 -0.14 eV/atom
Cu2Se4 -0.10 eV/atom
Cu 0.00 eV/atom
Se3 0.00 eV/atom

A5B6/1Se5Cu6/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.54

Cij (N/m) xx yy xy
xx 29.26 18.16 0.00
yy 18.35 29.60 0.00
xy -0.00 0.00 11.55
Stiffness tensor eigenvalues
Eigenvalue 0 11.18 N/m
Eigenvalue 1 11.55 N/m
Eigenvalue 2 47.68 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -5.533
DOS BZ

Atom No. Chemical symbol Charges [|e|]
0 Cu 0.36
1 Cu 0.36
2 Cu 0.36
3 Cu 0.34
4 Cu 0.34
5 Cu 0.40
6 Se -0.45
7 Se -0.45
8 Se -0.45
9 Se -0.40
10 Se -0.40

Miscellaneous details
Unique ID 1Se5Cu6-1
Number of atoms 11
Number of species 2
Formula Se5Cu6
Reduced formula Se5Cu6
Stoichiometry A5B6
Unit cell area [Å2] 40.436
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/A5B6/Se5Cu6/Se5Cu6-f3637adfac65
Old uid Se5Cu6-c17db26af7b3
Space group (bulk in AA-stacking) P31m
Space group number (bulk in AA-stacking) 157
Point group 3m
Inversion symmetry No
Layer group number 70
Layer group p31m
2D Bravais type Hexagonal (hp)
Thickness [Å] 3.572
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] 2.999
Fermi level wrt. vacuum (PBE) [eV] -5.533
minhessianeig -0.536
Dynamically stable No
Energy [eV] -40.200
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] 0.079
Heat of formation [eV/atom] -0.066