Overview: Te₁₂Ti₉

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

Stability
Energy above convex hull [eV/atom]	0.074
Heat of formation [eV/atom]	-0.652
Dynamically stable	Unknown

Basic properties
Magnetic	Yes
Band gap (PBE) [eV]	0.000

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	-5.684	-3.281	0.000	Yes
2	-0.001	6.564	0.000	Yes
3	0.000	-0.000	25.269	No

Lengths [Å]	6.563	6.564	25.269
Angles [°]	90.000	90.000	119.991

Crystal structure

Symmetries
Layer group number	-1
Layer group	?
Space group number (bulk in AA-stacking)	164
Space group (bulk in AA-stacking)	P-3m1
Point group	-3m
Inversion symmetry	Yes

Structure data
Formula	Te12Ti9
Stoichiometry	A3B4
Number of atoms	21
Unit cell area [Å2]	37.311
Thickness [Å]	10.496

Stability

Convex hull

Ti9Te12 (3Ti3Te4-1)
Heat of formation [eV/atom]	-0.65
Energy above convex hull [eV/atom]	0.07

Monolayers from C2DB
Te12Ti7 (1Ti7Te12-1)	-0.72 eV/atom
Te2Ti (1TiTe2-1)	-0.69 eV/atom
Te12Ti8 (4Ti2Te3-1)	-0.69 eV/atom
Te3Ti2 (1Ti2Te3-1)	-0.67 eV/atom
Te12Ti9, (3Ti3Te4-1)	-0.65 eV/atom
Te2Ti (1TiTe2-2)	-0.59 eV/atom
Te6Ti2 (2TiTe3-1)	-0.49 eV/atom
Te2Ti2 (2TeTi-1)	-0.45 eV/atom
Te2Ti2 (2TeTi-2)	-0.44 eV/atom
Te2Ti2 (2TeTi-3)	-0.43 eV/atom
Te2Ti (1TiTe2-3)	-0.36 eV/atom
Te2Ti2 (2TeTi-4)	-0.10 eV/atom
Te2Ti2 (2TeTi-5)	-0.08 eV/atom
Te2 (2Te-1)	0.16 eV/atom
Te2 (2Te-2)	0.29 eV/atom

Bulk crystals from OQMD123
Te4Ti3	-0.73 eV/atom
Te2Ti	-0.70 eV/atom
Te4Ti5	-0.69 eV/atom
Te3	0.00 eV/atom
Ti3	0.00 eV/atom

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	65.01	-23.94	0.03
yy	-24.11	64.41	-0.00
xy	0.08	0.04	89.09

Stiffness tensor eigenvalues
Eigenvalue 0	40.68 N/m
Eigenvalue 1	88.74 N/m
Eigenvalue 2	89.09 N/m

Basic magnetic properties

Total magnetic moment [μB]	4.937
Magnetic anisotropy energy, xz [meV/unit cell]	3.758
Magnetic anisotropy energy, yz [meV/unit cell]	3.768

Atom index	Atom type	Local spin magnetic moment (μB)	Local orbital magnetic moment (μB)
0	Ti	0.487	-0.010
1	Te	-0.027	-0.003
2	Te	-0.020	-0.002
3	Ti	0.487	-0.010
4	Te	-0.020	-0.002
5	Te	-0.027	-0.003
6	Ti	0.487	-0.010
7	Te	-0.027	-0.003
8	Te	-0.020	-0.002
9	Ti	0.488	-0.010
10	Te	-0.020	-0.002
11	Te	-0.027	-0.003
12	Ti	0.487	-0.010
13	Te	-0.027	-0.003
14	Te	-0.020	-0.002
15	Ti	0.487	-0.010
16	Te	-0.020	-0.002
17	Te	-0.027	-0.003
18	Ti	0.353	-0.006
19	Ti	0.354	-0.006
20	Ti	0.354	-0.006

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)	-4.723

Fermi surface

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Ti	1.26
1	Te	-1.13
2	Te	-0.71
3	Ti	1.26
4	Te	-0.71
5	Te	-1.13
6	Ti	1.26
7	Te	-1.13
8	Te	-0.71
9	Ti	1.26
10	Te	-0.71
11	Te	-1.13
12	Ti	1.26
13	Te	-1.13
14	Te	-0.71
15	Ti	1.26
16	Te	-0.71
17	Te	-1.13
18	Ti	1.16
19	Ti	1.16
20	Ti	1.16

Miscellaneous

Miscellaneous details
Unique ID	3Ti3Te4-1
Number of atoms	21
Number of species	2
Formula	Te12Ti9
Reduced formula	Te4Ti3
Stoichiometry	A3B4
Unit cell area [Å2]	37.311
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_intercalated/A3B4/Ti3Te4/Ti9Te12-edc5d0fcf432
Old uid	Ti9Te12-ab34391d1b6d
Space group (bulk in AA-stacking)	P-3m1
Space group number (bulk in AA-stacking)	164
Point group	-3m
Inversion symmetry	Yes
Layer group	?
Layer group number	-1
Thickness [Å]	10.496

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]	6.787
Fermi level wrt. vacuum (PBE) [eV]	-4.723
Dynamically stable	Unknown
Energy [eV]	-112.352
Magnetic	Yes
Total magnetic moment [μB]	4.937
Spin axis	y
Magnetic anisotropy energy, xz [meV/unit cell]	3.758
Magnetic anisotropy energy, yz [meV/unit cell]	3.768
Energy above convex hull [eV/atom]	0.074
Heat of formation [eV/atom]	-0.652