Overview: Nb₂S₂

Structure info
Layer group	c2/m11
Layer group number	18
Structure origin	Lyngby22_CDVAE

Stability
Energy above convex hull [eV/atom]	0.276
Heat of formation [eV/atom]	-0.769
Dynamically stable	Unknown

Basic properties

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	3.395	0.305	0.000	Yes
2	-0.510	3.369	0.000	Yes
3	0.000	0.000	18.599	No

Lengths [Å]	3.408	3.407	18.599
Angles [°]	90.000	90.000	93.478

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	Nb2S2
Stoichiometry	AB
Number of atoms	4
Unit cell area [Å2]	11.590
Thickness [Å]	3.601

Stability

Convex hull

Nb2S2 (2NbS-1)
Heat of formation [eV/atom]	-0.77
Energy above convex hull [eV/atom]	0.28

Monolayers from C2DB
Nb7S12 (1Nb7S12-1)	-1.17 eV/atom
Nb8S12 (4Nb2S3-1)	-1.17 eV/atom
Nb9S12 (3Nb3S4-1)	-1.13 eV/atom
Nb7S12 (1Nb7S12-2)	-1.10 eV/atom
NbS2 (1NbS2-1)	-1.08 eV/atom
Nb4S6 (2Nb2S3-1)	-1.05 eV/atom
NbS2 (1NbS2-2)	-1.05 eV/atom
Nb8S12 (4Nb2S3-2)	-1.05 eV/atom
Nb4S12 (4NbS3-1)	-0.82 eV/atom
Nb4S12 (4NbS3-2)	-0.82 eV/atom
Nb2S6 (2NbS3-1)	-0.80 eV/atom
Nb2S2, (2NbS-1)	-0.77 eV/atom
Nb2S2 (2NbS-2)	-0.72 eV/atom
S2Nb4 (2SNb2-1)	-0.69 eV/atom
NbS2 (1NbS2-3)	-0.68 eV/atom
Nb2S2 (2NbS-3)	-0.64 eV/atom
Nb2S2 (2NbS-4)	-0.57 eV/atom
Nb2S2 (2NbS-5)	-0.49 eV/atom
Nb2S2 (2NbS-6)	-0.47 eV/atom
S2 (2S-1)	0.45 eV/atom
S2 (2S-2)	0.62 eV/atom

Bulk crystals from OQMD123
Nb6S8	-1.18 eV/atom
NbS2	-1.08 eV/atom
Nb4S12	-0.81 eV/atom
Nb21S8	-0.61 eV/atom
Nb	0.00 eV/atom
S48	0.00 eV/atom

Miscellaneous

Miscellaneous details
Unique ID	2NbS-1
Number of atoms	4
Number of species	2
Formula	Nb2S2
Reduced formula	NbS
Stoichiometry	AB
Unit cell area [Å2]	11.590
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_CDVAE/AB/NbS/Nb2S2-7aeab9fbea15
Old uid	Nb2S2-b1c194e98ed0
Space group (bulk in AA-stacking)	C2/m
Space group number (bulk in AA-stacking)	12

Miscellaneous details
Point group	2/m
Inversion symmetry	Yes
Layer group number	18
Layer group	c2/m11
2D Bravais type	Centered rectangular (oc)
Thickness [Å]	3.601
Structure origin	Lyngby22_CDVAE
Dynamically stable	Unknown
Energy [eV]	-31.887
Energy above convex hull [eV/atom]	0.276
Heat of formation [eV/atom]	-0.769