C2DB-logo

Structure info
Layer group p-3m1
Layer group number 72
Structure origin original03-18
COD id of parent bulk structure COD 1010276
ICSD id of parent bulk structure ICSD 31343
Stability
Energy above convex hull [eV/atom] 0.009
Heat of formation [eV/atom] -1.122
Dynamically stable No
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.000
Band gap (HSE06) [eV] 0.147
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 3.536 0.000 0.000 Yes
2 -1.768 3.062 0.000 Yes
3 0.000 -0.000 18.105 No
Lengths [Å] 3.536 3.536 18.105
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 TiSe2
Stoichiometry AB2
Number of atoms 3
Unit cell area [Å2] 10.829
Thickness [Å] 3.105

TiSe2 (1TiSe2-1)
Heat of formation [eV/atom] -1.12
Energy above convex hull [eV/atom] 0.01
Monolayers from C2DB
Ti4Se8 (4TiSe2-1) -1.13 eV/atom
Ti2Se3 (1Ti2Se3-1) -1.12 eV/atom
TiSe2, (1TiSe2-1) -1.12 eV/atom
TiSe2 (1TiSe2-2) -1.00 eV/atom
Se2Ti2 (2SeTi-1) -0.87 eV/atom
TiSe2 (1TiSe2-3) -0.86 eV/atom
Se2Ti2 (2SeTi-2) -0.83 eV/atom
Ti2Se6 (2TiSe3-1) -0.83 eV/atom
Se2Ti2 (2SeTi-3) -0.78 eV/atom
Se2Ti2 (2SeTi-4) -0.56 eV/atom
Se2Ti2 (2SeTi-5) -0.55 eV/atom
Se2 (2Se-1) 0.21 eV/atom
Se2 (2Se-2) 0.29 eV/atom
Bulk crystals from OQMD123
Se8Ti6 -1.22 eV/atom
Se4Ti2 -1.12 eV/atom
Se4Ti5 -1.06 eV/atom
Se12Ti24 -0.83 eV/atom
Se3 0.00 eV/atom
Ti3 0.00 eV/atom

AB2/1TiSe2/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -1.72

Cij (N/m) xx yy xy
xx 59.15 10.79 0.10
yy 10.52 58.81 0.10
xy 0.00 0.00 45.81
Stiffness tensor eigenvalues
Eigenvalue 0 45.81 N/m
Eigenvalue 1 48.33 N/m
Eigenvalue 2 69.63 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -5.288
DOS BZ

Key values [eV]
Band gap (HSE06) 0.147
Direct band gap (HSE06) 0.520
Valence band maximum wrt. vacuum (HSE06) -4.741
Conduction band minimum wrt. vacuum (HSE06) -4.594

AB2/1TiSe2/1/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Ti 1.59
1 Se -0.79
2 Se -0.79

AB2/1TiSe2/1/rpa-pol-x.png AB2/1TiSe2/1/rpa-pol-z.png
AB2/1TiSe2/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 22.172
Interband polarizability (y) [Å] 22.172
Interband polarizability (z) [Å] 0.389
Plasma frequency (x) [eV Å0.5] 4.099
Plasma frequency (y) [eV Å0.5] 4.099

Miscellaneous details
Unique ID 1TiSe2-1
Number of atoms 3
Number of species 2
Formula TiSe2
Reduced formula TiSe2
Stoichiometry AB2
Unit cell area [Å2] 10.829
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB2/TiSe2/TiSe2-320be81440f3
Old uid TiSe2-320be81440f3
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] 3.105
Structure origin original03-18
Band gap (PBE) [eV] 0.000
Direct band gap (PBE) [eV] 0.000
gap_dir_nosoc 0.000
Vacuum level [eV] 3.857
Miscellaneous details
Fermi level wrt. vacuum (PBE) [eV] -5.288
minhessianeig -1.720
Dynamically stable No
Band gap (HSE06) [eV] 0.147
Direct band gap (HSE06) [eV] 0.520
Fermi level wrt. vacuum (HSE) [eV] -4.709
Valence band maximum wrt. vacuum (HSE06) [eV] -4.741
Conduction band minimum wrt. vacuum (HSE06) [eV] -4.594
Interband polarizability (x) [Å] 22.172
Interband polarizability (y) [Å] 22.172
Interband polarizability (z) [Å] 0.389
Plasma frequency (x) [eV Å0.5] 4.099
Plasma frequency (y) [eV Å0.5] 4.099
Energy [eV] -17.022
ICSD id of parent bulk structure ICSD 31343
COD id of parent bulk structure COD 1010276
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] -1.122