Overview: Nb₄O₁₂

Structure info
Layer group	p2_1/m11
Layer group number	15
Structure origin	Lyngby22_LDP

Stability
Energy above convex hull [eV/atom]	0.588
Heat of formation [eV/atom]	-1.831
Dynamically stable	Unknown

Basic properties

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	4.029	0.000	0.000	Yes
2	0.000	5.849	0.000	Yes
3	-0.000	-0.000	36.245	No

Lengths [Å]	4.029	5.849	36.245
Angles [°]	90.000	90.000	89.998

Crystal structure

Symmetries
2D Bravais type	Rectangular (op)
Layer group number	15
Layer group	p2_1/m11
Space group number (bulk in AA-stacking)	11
Space group (bulk in AA-stacking)	P2_1/m
Point group	2/m
Inversion symmetry	Yes

Structure data
Formula	Nb4O12
Stoichiometry	AB3
Number of atoms	16
Unit cell area [Å2]	23.570
Thickness [Å]	5.244

Stability

Convex hull

Nb4O12 (4NbO3-1)
Heat of formation [eV/atom]	-1.83
Energy above convex hull [eV/atom]	0.59

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
Nb2O6 (2NbO3-1)	-2.07 eV/atom
Nb4O12, (4NbO3-1)	-1.83 eV/atom
Nb2O2 (2NbO-1)	-1.53 eV/atom
Nb2O2 (2NbO-2)	-1.30 eV/atom
Nb2O2 (2NbO-3)	-1.02 eV/atom

Bulk crystals from OQMD123
Nb2O5	-2.77 eV/atom
Nb8O16	-2.64 eV/atom
Nb3O3	-2.08 eV/atom
Nb	0.00 eV/atom
O8	0.00 eV/atom

Miscellaneous

Miscellaneous details
Unique ID	4NbO3-1
Number of atoms	16
Number of species	2
Formula	Nb4O12
Reduced formula	NbO3
Stoichiometry	AB3
Unit cell area [Å2]	23.570
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB3/NbO3/Nb4O12-3235e0745f0c
Old uid	Nb4O12-049881a315e1
Space group (bulk in AA-stacking)	P2_1/m
Space group number (bulk in AA-stacking)	11

Miscellaneous details
Point group	2/m
Inversion symmetry	Yes
Layer group number	15
Layer group	p2_1/m11
2D Bravais type	Rectangular (op)
Thickness [Å]	5.244
Structure origin	Lyngby22_LDP
Dynamically stable	Unknown
Energy [eV]	-132.099
Energy above convex hull [eV/atom]	0.588
Heat of formation [eV/atom]	-1.831