Structure info
Layer group p31m
Layer group number 70
Structure origin Wang23
Stability
Energy above convex hull [eV/atom] 0.050
Heat of formation [eV/atom] -0.088
Dynamically stable No
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.032
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 7.102 0.000 0.000 Yes
2 -3.551 6.151 0.000 Yes
3 0.000 0.000 18.771 No
Lengths [Å] 7.102 7.102 18.771
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 Cu3I5
Stoichiometry A3B5
Number of atoms 8
Unit cell area [Å2] 43.682
Thickness [Å] 3.788

Cu3I5 (1Cu3I5-1)
Heat of formation [eV/atom] -0.09
Energy above convex hull [eV/atom] 0.05
Monolayers from C2DB
Cu2I2 (2CuI-1) -0.17 eV/atom
Cu2I2 (2CuI-2) -0.16 eV/atom
Cu3I3 (3CuI-1) -0.15 eV/atom
Cu5I5 (5CuI-1) -0.14 eV/atom
Cu6I6 (6CuI-1) -0.14 eV/atom
Cu4I4 (4CuI-1) -0.13 eV/atom
CuI2 (1CuI2-1) -0.13 eV/atom
Cu2I3 (1Cu2I3-1) -0.12 eV/atom
Cu4I6 (2Cu2I3-1) -0.12 eV/atom
Cu3I6 (3CuI2-1) -0.11 eV/atom
Cu9I11 (1Cu9I11-1) -0.10 eV/atom
Cu6I6 (6CuI-2) -0.10 eV/atom
Cu3I3 (3CuI-2) -0.10 eV/atom
Cu6I6 (6CuI-3) -0.10 eV/atom
Cu3I3 (3CuI-3) -0.10 eV/atom
Cu3I3 (3CuI-4) -0.09 eV/atom
Cu2I4 (2CuI2-1) -0.09 eV/atom
Cu3I5, (1Cu3I5-1) -0.09 eV/atom
Cu4I4 (4CuI-2) -0.09 eV/atom
CuI (1CuI-1) -0.08 eV/atom
Cu4I8 (4CuI2-1) -0.08 eV/atom
Cu4I8 (4CuI2-2) -0.08 eV/atom
Cu3I4 (1Cu3I4-1) -0.07 eV/atom
Cu2I4 (2CuI2-2) -0.06 eV/atom
Cu4I6 (2Cu2I3-2) -0.05 eV/atom
CuI2 (1CuI2-2) -0.05 eV/atom
Cu2I5 (1Cu2I5-1) -0.03 eV/atom
Cu2I6 (2CuI3-1) 0.05 eV/atom
CuI2 (1CuI2-3) 0.09 eV/atom
Cu2I6 (2CuI3-2) 0.10 eV/atom
Bulk crystals from OQMD123
CuI -0.16 eV/atom
Cu 0.00 eV/atom
I4 0.00 eV/atom

A3B5/1Cu3I5/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.72

Cij (N/m) xx yy xy
xx -53.27 70.79 0.15
yy -5.68 29.20 -0.30
xy 0.00 0.00 -79.83
Stiffness tensor eigenvalues
Eigenvalue 0 -79.83 N/m
Eigenvalue 1 -48.06 N/m
Eigenvalue 2 23.99 N/m

Key values [eV]
Band gap (PBE) 0.032
Direct band gap (PBE) 0.226
Valence band maximum wrt. vacuum (PBE) -5.586
Conduction band minimum wrt. vacuum (PBE) -5.554
DOS BZ

Atom No. Chemical symbol Charges [|e|]
0 I -0.26
1 I -0.26
2 I -0.26
3 I -0.18
4 I -0.17
5 Cu 0.39
6 Cu 0.39
7 Cu 0.37

Miscellaneous details
Unique ID 1Cu3I5-1
Number of atoms 8
Number of species 2
Formula Cu3I5
Reduced formula Cu3I5
Stoichiometry A3B5
Unit cell area [Å2] 43.682
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/A3B5/Cu3I5/Cu3I5-f86aea2042ff
Old uid Cu3I5-a190f83e94a1
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] 3.788
Structure origin Wang23
Miscellaneous details
Band gap (PBE) [eV] 0.032
Direct band gap (PBE) [eV] 0.226
gap_dir_nosoc 0.000
Vacuum level [eV] 2.749
Fermi level wrt. vacuum (PBE) [eV] -5.570
Valence band maximum wrt. vacuum (PBE) [eV] -5.586
Conduction band minimum wrt. vacuum (PBE) [eV] -5.554
minhessianeig -0.717
Dynamically stable No
Energy [eV] -19.127
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] 0.050
Heat of formation [eV/atom] -0.088