Overview: Nb₂I₂O

Structure info
Layer group	cm11
Layer group number	13
Structure origin	Lyngby22_CDVAE

Stability
Energy above convex hull [eV/atom]	0.354
Heat of formation [eV/atom]	-0.774
Dynamically stable	Unknown

Basic properties

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	3.831	0.028	0.000	Yes
2	-1.701	3.155	0.000	Yes
3	-0.000	-0.000	20.916	No

Lengths [Å]	3.831	3.584	20.916
Angles [°]	90.000	90.000	117.920

Crystal structure

Symmetries
2D Bravais type	Centered rectangular (oc)
Layer group number	13
Layer group	cm11
Space group number (bulk in AA-stacking)	8
Space group (bulk in AA-stacking)	Cm
Point group	m
Inversion symmetry	No

Structure data
Formula	Nb2I2O
Stoichiometry	AB2C2
Number of atoms	5
Unit cell area [Å2]	12.134
Thickness [Å]	5.916

Stability

Convex hull

OI2Nb2 (1OI2Nb2-1)
Heat of formation [eV/atom]	-0.77
Energy above convex hull [eV/atom]	0.35

Monolayers from C2DB
Nb4O8 (4NbO2-1)	-2.42 eV/atom
Nb2O4 (2NbO2-1)	-2.38 eV/atom
NbO2 (1NbO2-1)	-2.37 eV/atom
NbO2 (1NbO2-2)	-2.35 eV/atom
NbO2 (1NbO2-3)	-2.20 eV/atom
Nb4IO7 (1INb4O7-1)	-2.19 eV/atom
Nb2I2O4 (2INbO2-1)	-2.09 eV/atom
Nb2O6 (2NbO3-1)	-2.07 eV/atom
Nb4O12 (4NbO3-1)	-1.83 eV/atom
Nb3I2O4 (1I2Nb3O4-1)	-1.75 eV/atom
Nb2O2 (2NbO-1)	-1.53 eV/atom
Nb2I2O2 (2INbO-1)	-1.39 eV/atom
Nb2I4O2 (2NbOI2-1)	-1.36 eV/atom
Nb2O2 (2NbO-2)	-1.30 eV/atom
Nb2O2 (2NbO-3)	-1.02 eV/atom
Nb2I2O, (1OI2Nb2-1)	-0.77 eV/atom
Nb3I7O (1ONb3I7-1)	-0.74 eV/atom
Nb3I8 (1Nb3I8-1)	-0.54 eV/atom
Nb2I6 (2NbI3-1)	-0.42 eV/atom
Nb2I4 (2NbI2-1)	-0.37 eV/atom
Nb2I6 (2NbI3-2)	-0.36 eV/atom
NbI2 (1NbI2-1)	-0.18 eV/atom
NbI2 (1NbI2-2)	-0.12 eV/atom
NbI2 (1NbI2-3)	0.13 eV/atom
Nb2I2 (2INb-1)	0.14 eV/atom
Nb2I2 (2INb-2)	0.15 eV/atom

Bulk crystals from OQMD123
Nb2O5	-2.77 eV/atom
Nb8O16	-2.64 eV/atom
Nb3O3	-2.08 eV/atom
Nb4I4O8	-2.08 eV/atom
Nb2I4O2	-1.35 eV/atom
Nb2I6O2	-1.12 eV/atom
Nb4I16	-0.49 eV/atom
Nb2I6	-0.48 eV/atom
Nb2I10	-0.46 eV/atom
I8O20	-0.08 eV/atom
I4	0.00 eV/atom
Nb	0.00 eV/atom
O8	0.00 eV/atom

Miscellaneous

Miscellaneous details
Unique ID	1OI2Nb2-1
Number of atoms	5
Number of species	3
Formula	Nb2I2O
Reduced formula	Nb2I2O
Stoichiometry	AB2C2
Unit cell area [Å2]	12.134
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_CDVAE/AB2C2/OI2Nb2/OI2Nb2-2a32fee38cd2
Old uid	OI2Nb2-8d6b1267131d
Space group (bulk in AA-stacking)	Cm
Space group number (bulk in AA-stacking)	8

Miscellaneous details
Point group	m
Inversion symmetry	No
Layer group number	13
Layer group	cm11
2D Bravais type	Centered rectangular (oc)
Thickness [Å]	5.916
Structure origin	Lyngby22_CDVAE
Dynamically stable	Unknown
Energy [eV]	-32.603
Energy above convex hull [eV/atom]	0.354
Heat of formation [eV/atom]	-0.774