Overview: I₁₁Cu₉

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

Stability
Energy above convex hull [eV/atom]	0.053
Heat of formation [eV/atom]	-0.102
Dynamically stable	No

Basic properties
Magnetic	No
Out-of-plane dipole [e Å/unit cell]	0.191
Band gap (PBE) [eV]	0.120

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	10.809	-0.000	0.000	Yes
2	-5.404	9.361	0.000	Yes
3	-0.000	0.000	19.069	No

Lengths [Å]	10.809	10.809	19.069
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	I11Cu9
Stoichiometry	A9B11
Number of atoms	20
Unit cell area [Å2]	101.181
Thickness [Å]	4.106

Stability

Convex hull

Cu9I11 (1Cu9I11-1)
Heat of formation [eV/atom]	-0.10
Energy above convex hull [eV/atom]	0.05

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]

-0.14

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	8.88	8.37	-0.12
yy	8.07	8.27	-0.16
xy	0.00	0.00	0.80

Stiffness tensor eigenvalues
Eigenvalue 0	0.36 N/m
Eigenvalue 1	0.80 N/m
Eigenvalue 2	16.80 N/m

Band structure and DOS (PBE)

Properties [eV]
Band gap	0.120
Direct band gap	0.129
VBM wrt. vacuum	-5.176
CBM wrt. vacuum	-5.056
Vacuum level shift	0.341

Miscellaneous

Miscellaneous details
Unique ID	1Cu9I11-1
Number of atoms	20
Number of species	2
Formula	I11Cu9
Reduced formula	I11Cu9
Stoichiometry	A9B11
Unit cell area [Å2]	101.181
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_Wang23/A9B11/Cu9I11/Cu9I11-73c460fa2b94
Old uid	Cu9I11-c18d4da06325
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]	4.106
Structure origin	Wang23
Band gap [eV]	0.120

Miscellaneous details
Direct band gap [eV]	0.129
gap_dir_nosoc	0.000
Vacuum level [eV]	2.702
Fermi level wrt. vacuum [eV]	-5.116
VBM wrt. vacuum [eV]	-5.176
CBM wrt. vacuum [eV]	-5.056
Vacuum level shift [eV]	0.341
Out-of-plane dipole [e Å/unit cell]	0.191
minhessianeig	-0.138
Dynamically stable	No
Energy [eV]	-51.393
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]	0.053
Heat of formation [eV/atom]	-0.102