Overview: Ta₇S₁₂

Structure info
Layer group	?
Layer group number	-1
Structure origin	Americo23_ic

Stability
Energy above convex hull [eV/atom]	0.000
Heat of formation [eV/atom]	-1.126
Dynamically stable	Unknown

Basic properties
Magnetic	No
Band gap (PBE) [eV]	0.000

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	5.029	-2.904	0.000	Yes
2	5.029	2.903	0.000	Yes
3	-0.000	0.000	24.067	No

Lengths [Å]	5.807	5.807	24.067
Angles [°]	90.000	90.000	60.003

Crystal structure

Symmetries
Layer group number	-1
Layer group	?
Space group number (bulk in AA-stacking)	157
Space group (bulk in AA-stacking)	P31m
Point group	3m
Inversion symmetry	No

Structure data
Formula	Ta7S12
Stoichiometry	A7B12
Number of atoms	19
Unit cell area [Å2]	29.202
Thickness [Å]	9.112

Stability

Convex hull

Ta7S12 (1Ta7S12-1)
Heat of formation [eV/atom]	-1.13
Energy above convex hull [eV/atom]	0.00

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

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	237.19	51.94	0.00
yy	52.22	236.97	0.02
xy	0.01	0.03	184.82

Stiffness tensor eigenvalues
Eigenvalue 0	184.82 N/m
Eigenvalue 1	185.00 N/m
Eigenvalue 2	289.16 N/m

Electronic bands

Band structure and DOS

Key values [eV]
Band gap (PBE)	0.000
Direct band gap (PBE)	0.000
Fermi level wrt. vacuum (PBE)	-5.722

Fermi surface

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Ta	1.57
1	S	-1.07
2	S	-0.83
3	Ta	1.61
4	S	-0.86
5	S	-1.04
6	Ta	1.60
7	S	-1.07
8	S	-0.84
9	Ta	1.60
10	S	-0.85
11	S	-1.03
12	Ta	1.60
13	S	-1.07
14	S	-0.83
15	Ta	1.60
16	S	-0.85
17	S	-1.03
18	Ta	1.81

Miscellaneous

Miscellaneous details
Unique ID	1Ta7S12-1
Number of atoms	19
Number of species	2
Formula	Ta7S12
Reduced formula	Ta7S12
Stoichiometry	A7B12
Unit cell area [Å2]	29.202
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_intercalated/A7B12/Ta7S12/Ta7S12-1d92a815c21b
Old uid	Ta7S12-d88f7bf78937
Space group (bulk in AA-stacking)	P31m
Space group number (bulk in AA-stacking)	157
Point group	3m
Inversion symmetry	No
Layer group	?
Layer group number	-1
Thickness [Å]	9.112

Miscellaneous details
Structure origin	Americo23_ic
Band gap (PBE) [eV]	0.000
Direct band gap (PBE) [eV]	0.000
gap_dir_nosoc	0.000
Vacuum level [eV]	7.095
Fermi level wrt. vacuum (PBE) [eV]	-5.722
Dynamically stable	Unknown
Energy [eV]	-139.050
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]	0.000
Heat of formation [eV/atom]	-1.126