Overview: I₅Cu₅

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

Stability
Energy above convex hull [eV/atom]	0.024
Heat of formation [eV/atom]	-0.142
Dynamically stable	No

Basic properties
Magnetic	No
Out-of-plane dipole [e Å/unit cell]	-0.128
Band gap (PBE) [eV]	1.696

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	7.407	0.000	0.000	Yes
2	-3.704	6.415	0.000	Yes
3	-0.000	-0.000	18.820	No

Lengths [Å]	7.407	7.407	18.820
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	I5Cu5
Stoichiometry	AB
Number of atoms	10
Unit cell area [Å2]	47.519
Thickness [Å]	3.842

Stability

Convex hull

Cu5I5 (5CuI-1)
Heat of formation [eV/atom]	-0.14
Energy above convex hull [eV/atom]	0.02

Monolayers from C2DB
I2Cu2 (2CuI-1)	-0.17 eV/atom
I2Cu2 (2CuI-2)	-0.16 eV/atom
I3Cu3 (3CuI-1)	-0.15 eV/atom
I5Cu5, (5CuI-1)	-0.14 eV/atom
I6Cu6 (6CuI-1)	-0.14 eV/atom
I4Cu4 (4CuI-1)	-0.13 eV/atom
I2Cu (1CuI2-1)	-0.13 eV/atom
I3Cu2 (1Cu2I3-1)	-0.12 eV/atom
I6Cu4 (2Cu2I3-1)	-0.12 eV/atom
I6Cu3 (3CuI2-1)	-0.11 eV/atom
I11Cu9 (1Cu9I11-1)	-0.10 eV/atom
I6Cu6 (6CuI-2)	-0.10 eV/atom
I3Cu3 (3CuI-2)	-0.10 eV/atom
I6Cu6 (6CuI-3)	-0.10 eV/atom
I3Cu3 (3CuI-3)	-0.10 eV/atom
I3Cu3 (3CuI-4)	-0.09 eV/atom
I4Cu2 (2CuI2-1)	-0.09 eV/atom
I5Cu3 (1Cu3I5-1)	-0.09 eV/atom
I4Cu4 (4CuI-2)	-0.09 eV/atom
ICu (1CuI-1)	-0.08 eV/atom
I8Cu4 (4CuI2-1)	-0.08 eV/atom
I8Cu4 (4CuI2-2)	-0.08 eV/atom
I4Cu3 (1Cu3I4-1)	-0.07 eV/atom
I4Cu2 (2CuI2-2)	-0.06 eV/atom
I6Cu4 (2Cu2I3-2)	-0.05 eV/atom
I2Cu (1CuI2-2)	-0.05 eV/atom
I5Cu2 (1Cu2I5-1)	-0.03 eV/atom
I6Cu2 (2CuI3-1)	0.05 eV/atom
I2Cu (1CuI2-3)	0.09 eV/atom
I6Cu2 (2CuI3-2)	0.10 eV/atom

Bulk crystals from OQMD123
ICu	-0.16 eV/atom
Cu	0.00 eV/atom
I4	0.00 eV/atom

Phonons

Minimum eigenvalue of Hessian [eV/Ų]

-0.04

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	16.12	9.02	0.15
yy	9.04	16.31	0.14
xy	0.00	0.00	7.53

Stiffness tensor eigenvalues
Eigenvalue 0	7.18 N/m
Eigenvalue 1	7.53 N/m
Eigenvalue 2	25.25 N/m

Band structure and DOS (PBE)

Properties [eV]
Band gap	1.696
Direct band gap	1.696
VBM wrt. vacuum	-4.624
CBM wrt. vacuum	-2.929
Vacuum level shift	-0.488

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	I	-0.28
1	I	-0.28
2	I	-0.29
3	I	-0.30
4	I	-0.30
5	Cu	0.31
6	Cu	0.31
7	Cu	0.31
8	Cu	0.27
9	Cu	0.27

Miscellaneous

Miscellaneous details
Unique ID	5CuI-1
Number of atoms	10
Number of species	2
Formula	I5Cu5
Reduced formula	ICu
Stoichiometry	AB
Unit cell area [Å2]	47.519
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB/CuI/Cu5I5-871b0539a9d7
Old uid	Cu5I5-0dc730d83421
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]	3.842
Structure origin	Wang23
Band gap [eV]	1.696

Miscellaneous details
Direct band gap [eV]	1.696
gap_dir_nosoc	1.872
Vacuum level [eV]	2.777
Fermi level wrt. vacuum [eV]	-3.777
VBM wrt. vacuum [eV]	-4.624
CBM wrt. vacuum [eV]	-2.929
Vacuum level shift [eV]	-0.488
Out-of-plane dipole [e Å/unit cell]	-0.128
minhessianeig	-0.040
Dynamically stable	No
Energy [eV]	-27.194
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]	0.024
Heat of formation [eV/atom]	-0.142