Overview: Cu₃I₃

Structure info
Layer group	pm2m
Layer group number	27
Structure origin	Wang23

Stability
Energy above convex hull [eV/atom]	0.017
Heat of formation [eV/atom]	-0.149
Dynamically stable	No

Basic properties
Magnetic	No
Band gap (PBE) [eV]	0.433

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	5.594	-0.000	0.000	Yes
2	0.000	4.244	0.000	Yes
3	0.000	-0.000	20.055	No

Lengths [Å]	5.594	4.244	20.055
Angles [°]	90.000	90.000	90.000

Crystal structure

Symmetries
2D Bravais type	Rectangular (op)
Layer group number	27
Layer group	pm2m
Space group number (bulk in AA-stacking)	25
Space group (bulk in AA-stacking)	Pmm2
Point group	mm2
Inversion symmetry	No

Structure data
Formula	I3Cu3
Stoichiometry	AB
Number of atoms	6
Unit cell area [Å2]	23.739
Thickness [Å]	5.077

Stability

Convex hull

Cu3I3 (3CuI-1)
Heat of formation [eV/atom]	-0.15
Energy above convex hull [eV/atom]	0.02

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

Phonons

Minimum eigenvalue of Hessian [eV/Ų]

-0.05

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	11.71	5.96	-0.06
yy	6.01	37.65	-0.02
xy	-0.00	-0.00	10.02

Stiffness tensor eigenvalues
Eigenvalue 0	10.02 N/m
Eigenvalue 1	10.40 N/m
Eigenvalue 2	38.97 N/m

Electronic bands

Band structure and DOS

Key values [eV]
Band gap (PBE)	0.433
Direct band gap (PBE)	0.904
Valence band maximum wrt. vacuum (PBE)	-4.847
Conduction band minimum wrt. vacuum (PBE)	-4.414

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	I	-0.29
1	I	-0.29
2	I	-0.31
3	Cu	0.29
4	Cu	0.28
5	Cu	0.33

Miscellaneous

Miscellaneous details
Unique ID	3CuI-1
Number of atoms	6
Number of species	2
Formula	I3Cu3
Reduced formula	ICu
Stoichiometry	AB
Unit cell area [Å2]	23.739
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB/CuI/Cu3I3-030f5671b8a3
Old uid	Cu3I3-c6cf2e17af5e
Space group (bulk in AA-stacking)	Pmm2
Space group number (bulk in AA-stacking)	25
Point group	mm2
Inversion symmetry	No
Layer group number	27
Layer group	pm2m
2D Bravais type	Rectangular (op)
Thickness [Å]	5.077
Structure origin	Wang23

Miscellaneous details
Band gap (PBE) [eV]	0.433
Direct band gap (PBE) [eV]	0.904
gap_dir_nosoc	0.930
Vacuum level [eV]	3.122
Fermi level wrt. vacuum (PBE) [eV]	-4.630
Valence band maximum wrt. vacuum (PBE) [eV]	-4.847
Conduction band minimum wrt. vacuum (PBE) [eV]	-4.414
minhessianeig	-0.050
Dynamically stable	No
Energy [eV]	-16.359
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]	0.017
Heat of formation [eV/atom]	-0.149