Overview: Te₆Ti₂

Structure info
Layer group	pmmn
Layer group number	46
Structure origin	original03-18

Stability
Energy above convex hull [eV/atom]	0.034
Heat of formation [eV/atom]	-0.491
Dynamically stable	Yes

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	5.928	0.000	0.000	Yes
2	-0.000	3.748	0.000	Yes
3	0.000	0.000	21.619	No

Lengths [Å]	5.928	3.748	21.619
Angles [°]	90.000	90.000	90.000

Crystal structure

Symmetries
2D Bravais type	Rectangular (op)
Layer group number	46
Layer group	pmmn
Space group number (bulk in AA-stacking)	59
Space group (bulk in AA-stacking)	Pmmn
Point group	mmm
Inversion symmetry	Yes

Structure data
Formula	Te6Ti2
Stoichiometry	AB3
Number of atoms	8
Unit cell area [Å2]	22.220
Thickness [Å]	6.540

Stability

Convex hull

Ti2Te6 (2TiTe3-1)
Heat of formation [eV/atom]	-0.49
Energy above convex hull [eV/atom]	0.03

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

Phonons

Minimum eigenvalue of Hessian [eV/Ų]

-0.00

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	99.09	8.52	-0.08
yy	8.16	61.44	-0.02
xy	0.00	0.00	27.37

Stiffness tensor eigenvalues
Eigenvalue 0	27.37 N/m
Eigenvalue 1	59.68 N/m
Eigenvalue 2	100.86 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)	-4.696

Fermi surface

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Ti	1.32
1	Ti	1.32
2	Te	-0.61
3	Te	-0.61
4	Te	-0.34
5	Te	-0.36
6	Te	-0.36
7	Te	-0.34

Optical properties

Optical polarizability

Properties
Interband polarizability (x) [Å]	118.209
Interband polarizability (y) [Å]	312.420
Interband polarizability (z) [Å]	0.711
Plasma frequency (x) [eV Å0.5]	5.606
Plasma frequency (y) [eV Å0.5]	12.534

Miscellaneous

Miscellaneous details
Unique ID	2TiTe3-1
Number of atoms	8
Number of species	2
Formula	Te6Ti2
Reduced formula	Te3Ti
Stoichiometry	AB3
Unit cell area [Å2]	22.220
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB3/TiTe3/Ti2Te6-4254144e8086
Old uid	Ti2Te6-4254144e8086
Space group (bulk in AA-stacking)	Pmmn
Space group number (bulk in AA-stacking)	59
Point group	mmm
Inversion symmetry	Yes
Layer group number	46
Layer group	pmmn
2D Bravais type	Rectangular (op)
Thickness [Å]	6.540
Structure origin	original03-18
Band gap (PBE) [eV]	0.000

Miscellaneous details
Direct band gap (PBE) [eV]	0.000
gap_dir_nosoc	0.000
Vacuum level [eV]	5.272
Fermi level wrt. vacuum (PBE) [eV]	-4.696
minhessianeig	-0.000
Dynamically stable	Yes
Interband polarizability (x) [Å]	118.209
Interband polarizability (y) [Å]	312.420
Interband polarizability (z) [Å]	0.711
Plasma frequency (x) [eV Å0.5]	5.606
Plasma frequency (y) [eV Å0.5]	12.534
Energy [eV]	-36.535
Magnetic	No
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]	0.034
Heat of formation [eV/atom]	-0.491