Overview: CuI

Structure info
Layer group	p-6m2
Layer group number	78
Structure origin	Lyngby22_LDP

Stability
Energy above convex hull [eV/atom]	0.083
Heat of formation [eV/atom]	-0.083
Dynamically stable	No

Basic properties
Magnetic	No
Band gap (PBE) [eV]	1.267

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	4.408	0.000	0.000	Yes
2	-2.204	3.818	0.000	Yes
3	0.000	0.000	30.000	No

Lengths [Å]	4.408	4.408	30.000
Angles [°]	90.000	90.000	120.000

Crystal structure

Symmetries
2D Bravais type	Hexagonal (hp)
Layer group number	78
Layer group	p-6m2
Space group number (bulk in AA-stacking)	187
Space group (bulk in AA-stacking)	P-6m2
Point group	-6m2
Inversion symmetry	No

Structure data
Formula	ICu
Stoichiometry	AB
Number of atoms	2
Unit cell area [Å2]	16.830
Thickness [Å]	0.000

Stability

Convex hull

CuI (1CuI-1)
Heat of formation [eV/atom]	-0.08
Energy above convex hull [eV/atom]	0.08

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]

-0.13

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	33.17	19.39	0.01
yy	19.36	33.15	0.01
xy	-0.00	-0.00	13.80

Stiffness tensor eigenvalues
Eigenvalue 0	13.78 N/m
Eigenvalue 1	13.80 N/m
Eigenvalue 2	52.54 N/m

Electronic bands

Band structure and DOS

Key values [eV]
Band gap (PBE)	1.267
Direct band gap (PBE)	1.267
Valence band maximum wrt. vacuum (PBE)	-4.761
Conduction band minimum wrt. vacuum (PBE)	-3.494

Effective masses

Property (VBM)	Value
Min eff. mass	0.21 m0
Max eff. mass	0.22 m0
DOS eff. mass	0.21 m0
Crystal coordinates	[0.000, 0.000]
Warping parameter	-0.002
Barrier height	> 108.3 meV
Distance to barrier	> 0.0164 Å-1

Property (CBM)	Value
Min eff. mass	0.16 m0
Max eff. mass	0.16 m0
DOS eff. mass	0.16 m0
Crystal coordinates	[0.000, -0.000]
Warping parameter	0.000
Barrier height	> 236.7 meV
Distance to barrier	> 0.0164 Å-1

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	I	-0.31
1	Cu	0.31

Miscellaneous

Miscellaneous details
Unique ID	1CuI-1
Number of atoms	2
Number of species	2
Formula	ICu
Reduced formula	ICu
Stoichiometry	AB
Unit cell area [Å2]	16.830
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB/CuI/CuI-dcab076541e7
Old uid	CuI-dcab076541e7
Space group (bulk in AA-stacking)	P-6m2
Space group number (bulk in AA-stacking)	187
Point group	-6m2
Inversion symmetry	No
Layer group number	78
Layer group	p-6m2
2D Bravais type	Hexagonal (hp)
Thickness [Å]	0.000
Structure origin	Lyngby22_LDP

Miscellaneous details
Band gap (PBE) [eV]	1.267
Direct band gap (PBE) [eV]	1.267
gap_dir_nosoc	1.374
Vacuum level [eV]	1.005
Fermi level wrt. vacuum (PBE) [eV]	-4.128
Valence band maximum wrt. vacuum (PBE) [eV]	-4.761
Conduction band minimum wrt. vacuum (PBE) [eV]	-3.494
minhessianeig	-0.132
Dynamically stable	No
Energy [eV]	-5.321
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]	0.083
Heat of formation [eV/atom]	-0.083