Overview: Te₃Ti₂

Structure info
Layer group	p-6m2
Layer group number	78
Structure origin	Wang23

Stability
Energy above convex hull [eV/atom]	0.051
Heat of formation [eV/atom]	-0.669
Dynamically stable	Yes

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	3.685	-0.991	0.000	Yes
2	-0.985	3.687	0.000	Yes
3	0.000	-0.000	21.943	No

Lengths [Å]	3.816	3.816	21.943
Angles [°]	90.000	90.000	120.000

Crystal structure

Symmetries
2D Bravais type	Hexagonal (hp)
Layer group number	78
Layer group	p-6m2
Space group number (bulk in AA-stacking)	187
Space group (bulk in AA-stacking)	P-6m2
Point group	-6m2
Inversion symmetry	No

Structure data
Formula	Te3Ti2
Stoichiometry	A2B3
Number of atoms	5
Unit cell area [Å2]	12.610
Thickness [Å]	6.935

Stability

Convex hull

Ti2Te3 (1Ti2Te3-1)
Heat of formation [eV/atom]	-0.67
Energy above convex hull [eV/atom]	0.05

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	71.93	12.18	0.55
yy	11.67	72.03	0.56
xy	0.04	0.04	60.13

Stiffness tensor eigenvalues
Eigenvalue 0	60.06 N/m
Eigenvalue 1	60.12 N/m
Eigenvalue 2	83.90 N/m

Basic magnetic properties

Total magnetic moment [μB]	1.580
Magnetic anisotropy energy, xz [meV/unit cell]	0.558
Magnetic anisotropy energy, yz [meV/unit cell]	0.559

Atom index	Atom type	Local spin magnetic moment (μB)	Local orbital magnetic moment (μB)
0	Te	-0.025	-0.003
1	Te	-0.025	-0.003
2	Te	-0.035	-0.006
3	Ti	0.637	-0.014
4	Ti	0.637	-0.014

Half-metal gap (PBE) [eV]	0.000
Direct Half-metal gap (PBE) [eV]	0.000

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)	-4.737

Fermi surface

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Te	-0.73
1	Te	-0.73
2	Te	-1.11
3	Ti	1.28
4	Ti	1.28

Optical properties

Optical polarizability

Properties
Interband polarizability (x) [Å]	45.238
Interband polarizability (y) [Å]	45.204
Interband polarizability (z) [Å]	0.728
Plasma frequency (x) [eV Å0.5]	5.582
Plasma frequency (y) [eV Å0.5]	5.582

Miscellaneous

Miscellaneous details
Unique ID	1Ti2Te3-1
Number of atoms	5
Number of species	2
Formula	Te3Ti2
Reduced formula	Te3Ti2
Stoichiometry	A2B3
Unit cell area [Å2]	12.610
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_Wang23/A2B3/Ti2Te3/Ti2Te3-099579aa81a2
Old uid	Ti2Te3-cf4bdb4d4c6d
Space group (bulk in AA-stacking)	P-6m2
Space group number (bulk in AA-stacking)	187
Point group	-6m2
Inversion symmetry	No
Layer group number	78
Layer group	p-6m2
2D Bravais type	Hexagonal (hp)
Thickness [Å]	6.935
Structure origin	Wang23
Band gap (PBE) [eV]	0.000
Direct band gap (PBE) [eV]	0.000

Miscellaneous details
gap_dir_nosoc	0.000
Vacuum level [eV]	5.518
Fermi level wrt. vacuum (PBE) [eV]	-4.737
minhessianeig	-0.000
Dynamically stable	Yes
Interband polarizability (x) [Å]	45.238
Interband polarizability (y) [Å]	45.204
Interband polarizability (z) [Å]	0.728
Plasma frequency (x) [eV Å0.5]	5.582
Plasma frequency (y) [eV Å0.5]	5.582
Energy [eV]	-26.341
Magnetic	Yes
Total magnetic moment [μB]	1.580
Spin axis	y
Magnetic anisotropy energy, xz [meV/unit cell]	0.558
Magnetic anisotropy energy, yz [meV/unit cell]	0.559
Half-metal gap (PBE) [eV]	0.000
Direct Half-metal gap (PBE) [eV]	0.000
Energy above convex hull [eV/atom]	0.051
Heat of formation [eV/atom]	-0.669