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Structure info
Layer group p-3m1
Layer group number 72
Structure origin original03-18
COD id of parent bulk structure COD 1008063
ICSD id of parent bulk structure ICSD 80092
Stability
Energy above convex hull [eV/atom] 0.009
Heat of formation [eV/atom] -0.691
Dynamically stable Yes
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.000
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 3.744 0.000 0.000 Yes
2 -1.872 3.243 0.000 Yes
3 0.000 0.000 18.459 No
Lengths [Å] 3.744 3.744 18.459
Angles [°] 90.000 90.000 120.000

Symmetries
2D Bravais type Hexagonal (hp)
Layer group number 72
Layer group p-3m1
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 Te2Ti
Stoichiometry AB2
Number of atoms 3
Unit cell area [Å2] 12.141
Thickness [Å] 3.490

TiTe2 (1TiTe2-1)
Heat of formation [eV/atom] -0.69
Energy above convex hull [eV/atom] 0.01
Monolayers from C2DB
Ti7Te12 (1Ti7Te12-1) -0.72 eV/atom
TiTe2, (1TiTe2-1) -0.69 eV/atom
Ti8Te12 (4Ti2Te3-1) -0.69 eV/atom
Ti2Te3 (1Ti2Te3-1) -0.67 eV/atom
Ti9Te12 (3Ti3Te4-1) -0.65 eV/atom
TiTe2 (1TiTe2-2) -0.59 eV/atom
Ti2Te6 (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
TiTe2 (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

AB2/1TiTe2/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

Cij (N/m) xx yy xy
xx 45.22 9.62 0.07
yy 9.68 44.99 0.05
xy 0.00 0.00 34.00
Stiffness tensor eigenvalues
Eigenvalue 0 34.00 N/m
Eigenvalue 1 35.46 N/m
Eigenvalue 2 54.76 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -4.803
DOS BZ

AB2/1TiTe2/1/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Ti 1.35
1 Te -0.68
2 Te -0.68

AB2/1TiTe2/1/rpa-pol-x.png AB2/1TiTe2/1/rpa-pol-z.png
AB2/1TiTe2/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 27.300
Interband polarizability (y) [Å] 27.300
Interband polarizability (z) [Å] 0.452
Plasma frequency (x) [eV Å0.5] 6.495
Plasma frequency (y) [eV Å0.5] 6.495

AB2/1TiTe2/1/Raman.png
Mode Frequency (1/cm) Degeneracy
Mode 1 0. 3
Mode 2 95.5 2
Mode 3 138.2 1
Mode 4 158.9 2
Mode 5 270.1 1

Miscellaneous details
Unique ID 1TiTe2-1
Number of atoms 3
Number of species 2
Formula Te2Ti
Reduced formula Te2Ti
Stoichiometry AB2
Unit cell area [Å2] 12.141
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB2/TiTe2/TiTe2-d10fc4a79d23
Old uid TiTe2-d10fc4a79d23
Space group (bulk in AA-stacking) P-3m1
Space group number (bulk in AA-stacking) 164
Point group -3m
Inversion symmetry Yes
Layer group number 72
Layer group p-3m1
2D Bravais type Hexagonal (hp)
Thickness [Å] 3.490
Structure origin original03-18
Band gap (PBE) [eV] 0.000
Direct band gap (PBE) [eV] 0.000
Miscellaneous details
gap_dir_nosoc 0.000
Vacuum level [eV] 4.100
Fermi level wrt. vacuum (PBE) [eV] -4.803
minhessianeig -0.000
Dynamically stable Yes
Interband polarizability (x) [Å] 27.300
Interband polarizability (y) [Å] 27.300
Interband polarizability (z) [Å] 0.452
Plasma frequency (x) [eV Å0.5] 6.495
Plasma frequency (y) [eV Å0.5] 6.495
Energy [eV] -15.172
ICSD id of parent bulk structure ICSD 80092
COD id of parent bulk structure COD 1008063
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] 0.009
Heat of formation [eV/atom] -0.691