Overview: S₂Ta₂

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

Stability
Energy above convex hull [eV/atom]	0.542
Heat of formation [eV/atom]	-0.407
Dynamically stable	Unknown

Basic properties

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	4.558	0.324	0.000	Yes
2	-1.378	2.956	0.000	Yes
3	0.000	0.000	17.841	No

Lengths [Å]	4.569	3.262	17.841
Angles [°]	90.000	90.000	110.932

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	Ta2S2
Stoichiometry	AB
Number of atoms	4
Unit cell area [Å2]	13.919
Thickness [Å]	2.845

Stability

Convex hull

S2Ta2 (2STa-4)
Heat of formation [eV/atom]	-0.41
Energy above convex hull [eV/atom]	0.54

Monolayers from C2DB
Ta7S12 (1Ta7S12-1)	-1.13 eV/atom
Ta8S12 (4Ta2S3-1)	-1.09 eV/atom
TaS2 (1TaS2-1)	-1.09 eV/atom
TaS2 (1TaS2-2)	-1.07 eV/atom
Ta7S12 (1Ta7S12-2)	-1.05 eV/atom
Ta9S12 (3Ta3S4-1)	-1.01 eV/atom
Ta4S6 (2Ta2S3-1)	-1.00 eV/atom
Ta8S12 (4Ta2S3-2)	-0.99 eV/atom
Ta9S12 (3Ta3S4-2)	-0.91 eV/atom
Ta4S12 (4TaS3-1)	-0.84 eV/atom
Ta2S6 (2TaS3-1)	-0.80 eV/atom
Ta4S12 (4TaS3-2)	-0.77 eV/atom
TaS2 (1TaS2-3)	-0.64 eV/atom
S2Ta4 (2STa2-1)	-0.62 eV/atom
S2Ta2 (2STa-1)	-0.51 eV/atom
S2Ta2 (2STa-2)	-0.46 eV/atom
S2Ta2 (2STa-3)	-0.45 eV/atom
S2Ta2, (2STa-4)	-0.41 eV/atom
S2Ta2 (2STa-5)	-0.40 eV/atom
S2Ta2 (2STa-6)	-0.39 eV/atom
S2 (2S-1)	0.45 eV/atom
S2 (2S-2)	0.62 eV/atom

Bulk crystals from OQMD123
S2Ta	-1.09 eV/atom
S18Ta6	-0.84 eV/atom
S8Ta12	-0.81 eV/atom
S48	0.00 eV/atom
Ta	0.00 eV/atom

Miscellaneous

Miscellaneous details
Unique ID	2STa-4
Number of atoms	4
Number of species	2
Formula	Ta2S2
Reduced formula	TaS
Stoichiometry	AB
Unit cell area [Å2]	13.919
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_CDVAE/AB/STa/S2Ta2-43d84f2981ee
Old uid	S2Ta2-a84ed57768dd
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]	2.845
Structure origin	Lyngby22_CDVAE
Dynamically stable	Unknown
Energy [eV]	-29.416
Energy above convex hull [eV/atom]	0.542
Heat of formation [eV/atom]	-0.407