Overview: Pb₆I₁₂

Structure info
Layer group	c2/m11
Layer group number	18
Structure origin	Wang23

Stability
Energy above convex hull [eV/atom]	0.037
Heat of formation [eV/atom]	-0.655
Dynamically stable	Yes

Basic properties
Magnetic	No
Out-of-plane dipole [e Å/unit cell]	0.001
Band gap (PBE) [eV]	1.255
Band gap (HSE) [eV]	2.020

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	12.447	0.109	0.000	Yes
2	-1.748	8.984	0.000	Yes
3	-0.000	0.000	19.770	No

Lengths [Å]	12.447	9.152	19.770
Angles [°]	90.000	90.000	100.507

Crystal structure

Symmetries
2D Bravais type	Centered rectangular (oc)
Layer group number	18
Layer group	c2/m11
Space group number (bulk in AA-stacking)	12
Space group (bulk in AA-stacking)	C2/m
Point group	2/m
Inversion symmetry	Yes

Structure data
Formula	Pb6I12
Stoichiometry	AB2
Number of atoms	18
Unit cell area [Å2]	112.007
Thickness [Å]	4.740

Stability

Convex hull

Pb6I12 (6PbI2-1)
Heat of formation [eV/atom]	-0.66
Energy above convex hull [eV/atom]	0.04

Monolayers from C2DB
PbI2 (1PbI2-1)	-0.69 eV/atom
Pb6I12, (6PbI2-1)	-0.66 eV/atom
Pb2I4 (2PbI2-1)	-0.64 eV/atom
Pb2I4 (2PbI2-2)	-0.62 eV/atom
PbI2 (1PbI2-2)	-0.61 eV/atom
Pb2I4 (2PbI2-3)	-0.60 eV/atom
PbI2 (1PbI2-3)	-0.55 eV/atom
Pb2I2 (2IPb-1)	-0.20 eV/atom
Pb2I2 (2IPb-2)	-0.19 eV/atom

Bulk crystals from OQMD123
Pb4I8	-0.69 eV/atom
I4	0.00 eV/atom
Pb	0.00 eV/atom

Phonons

Minimum eigenvalue of Hessian [eV/Ų]

-0.00

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	16.98	3.90	3.01
yy	3.38	12.59	-1.07
xy	2.90	-0.42	5.33

Stiffness tensor eigenvalues
Eigenvalue 0	4.31 N/m
Eigenvalue 1	11.22 N/m
Eigenvalue 2	19.38 N/m

Electronic bands

Band structure and DOS (PBE)

Properties [eV]
Band gap	1.255
Direct band gap	1.464
VBM wrt. vacuum	-6.102
CBM wrt. vacuum	-4.848
Vacuum level shift	0.002

Band structure (HSE06@PBE)

Properties [eV]
Band gap	2.020
Direct band gap	2.257
VBM wrt. vacuum	-6.597
CBM wrt. vacuum	-4.578

Born charges

ZPbij	ux	uy	uz
Px	4.35	0.20	-0.39
Py	0.19	3.39	-0.08
Pz	-0.11	-0.02	0.54

ZPbij	ux	uy	uz
Px	4.18	0.05	0.70
Py	0.05	3.92	0.14
Pz	0.15	0.03	0.60

ZPbij	ux	uy	uz
Px	4.18	0.05	0.70
Py	0.05	3.92	0.14
Pz	0.15	0.03	0.60

ZIij	ux	uy	uz
Px	-2.08	-0.03	-0.19
Py	-0.03	-1.92	-0.04
Pz	-0.01	-0.00	-0.25

ZIij	ux	uy	uz
Px	-2.09	-0.08	0.57
Py	-0.08	-1.71	0.11
Pz	0.08	0.02	-0.27

ZIij	ux	uy	uz
Px	-2.09	-0.08	0.57
Py	-0.08	-1.70	0.11
Pz	0.08	0.02	-0.27

ZIij	ux	uy	uz
Px	-2.26	-0.10	-0.35
Py	-0.11	-1.74	-0.07
Pz	-0.04	-0.01	-0.32

ZIij	ux	uy	uz
Px	-2.27	-0.11	-0.35
Py	-0.11	-1.74	-0.07
Pz	-0.04	-0.01	-0.32

ZIij	ux	uy	uz
Px	-2.08	-0.04	-0.19
Py	-0.04	-1.91	-0.04
Pz	-0.01	-0.00	-0.25

ZPbij	ux	uy	uz
Px	4.35	0.20	-0.39
Py	0.19	3.40	-0.08
Pz	-0.11	-0.02	0.54

ZPbij	ux	uy	uz
Px	4.34	0.19	-0.39
Py	0.19	3.40	-0.08
Pz	-0.11	-0.02	0.54

ZPbij	ux	uy	uz
Px	4.35	0.19	-0.39
Py	0.19	3.40	-0.08
Pz	-0.11	-0.02	0.54

ZIij	ux	uy	uz
Px	-2.08	-0.03	-0.18
Py	-0.03	-1.92	-0.04
Pz	-0.01	-0.00	-0.25

ZIij	ux	uy	uz
Px	-2.27	-0.11	-0.35
Py	-0.11	-1.74	-0.07
Pz	-0.04	-0.01	-0.32

ZIij	ux	uy	uz
Px	-2.08	-0.04	-0.18
Py	-0.04	-1.91	-0.04
Pz	-0.01	-0.00	-0.25

ZIij	ux	uy	uz
Px	-2.09	-0.08	0.57
Py	-0.08	-1.71	0.11
Pz	0.08	0.02	-0.27

ZIij	ux	uy	uz
Px	-2.26	-0.10	-0.35
Py	-0.11	-1.74	-0.07
Pz	-0.04	-0.01	-0.32

ZIij	ux	uy	uz
Px	-2.09	-0.08	0.57
Py	-0.08	-1.70	0.12
Pz	0.08	0.02	-0.27

Miscellaneous

Miscellaneous details
Unique ID	6PbI2-1
Number of atoms	18
Number of species	2
Formula	Pb6I12
Reduced formula	PbI2
Stoichiometry	AB2
Unit cell area [Å2]	112.007
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB2/PbI2/Pb6I12-6d773a3545ee
Old uid	Pb6I12-6ab8edc0f1d3
Space group (bulk in AA-stacking)	C2/m
Space group number (bulk in AA-stacking)	12
Point group	2/m
Inversion symmetry	Yes
Layer group number	18
Layer group	c2/m11
2D Bravais type	Centered rectangular (oc)
Thickness [Å]	4.740
Structure origin	Wang23
Band gap [eV]	1.255
Direct band gap [eV]	1.464
gap_dir_nosoc	2.361

Miscellaneous details
Vacuum level [eV]	2.999
Fermi level wrt. vacuum [eV]	-5.475
VBM wrt. vacuum [eV]	-6.102
CBM wrt. vacuum [eV]	-4.848
Vacuum level shift [eV]	0.002
Out-of-plane dipole [e Å/unit cell]	0.001
minhessianeig	-0.000
Dynamically stable	Yes
Band gap [eV]	2.020
Direct band gap [eV]	2.257
Fermi level wrt. vacuum [eV]	-5.588
VBM wrt. vacuum [eV]	-6.597
CBM wrt. vacuum [eV]	-4.578
Energy [eV]	-52.084
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]	0.037
Heat of formation [eV/atom]	-0.655