Overview: Cu₃I₃

Structure info
Layer group	p31m
Layer group number	70
Structure origin	Wang23

Stability
Energy above convex hull [eV/atom]	0.067
Heat of formation [eV/atom]	-0.099
Dynamically stable	No

Basic properties
Magnetic	No
Band gap (PBE) [eV]	2.018

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	7.193	0.000	0.000	Yes
2	-3.596	6.229	0.000	Yes
3	-0.000	-0.000	16.814	No

Lengths [Å]	7.193	7.193	16.814
Angles [°]	90.000	90.000	120.000

Crystal structure

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	I3Cu3
Stoichiometry	AB
Number of atoms	6
Unit cell area [Å2]	44.804
Thickness [Å]	1.815

Stability

Convex hull

Cu3I3 (3CuI-2)
Heat of formation [eV/atom]	-0.10
Energy above convex hull [eV/atom]	0.07

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]

-0.01

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	10.39	-1.29	-0.00
yy	-1.12	10.86	0.00
xy	0.00	0.00	11.59

Stiffness tensor eigenvalues
Eigenvalue 0	9.39 N/m
Eigenvalue 1	11.59 N/m
Eigenvalue 2	11.85 N/m

Electronic bands

Band structure and DOS

Key values [eV]
Band gap (PBE)	2.018
Direct band gap (PBE)	2.018
Valence band maximum wrt. vacuum (PBE)	-4.844
Conduction band minimum wrt. vacuum (PBE)	-2.825

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	I	-0.32
1	I	-0.32
2	I	-0.30
3	Cu	0.31
4	Cu	0.31
5	Cu	0.31

Miscellaneous

Miscellaneous details
Unique ID	3CuI-2
Number of atoms	6
Number of species	2
Formula	I3Cu3
Reduced formula	ICu
Stoichiometry	AB
Unit cell area [Å2]	44.804
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB/CuI/Cu3I3-3c33959a259c
Old uid	Cu3I3-105219f4de08
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]	1.815
Structure origin	Wang23

Miscellaneous details
Band gap (PBE) [eV]	2.018
Direct band gap (PBE) [eV]	2.018
gap_dir_nosoc	2.119
Vacuum level [eV]	2.002
Fermi level wrt. vacuum (PBE) [eV]	-3.835
Valence band maximum wrt. vacuum (PBE) [eV]	-4.844
Conduction band minimum wrt. vacuum (PBE) [eV]	-2.825
minhessianeig	-0.013
Dynamically stable	No
Energy [eV]	-16.059
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]	0.067
Heat of formation [eV/atom]	-0.099