Structure info
Layer group p-4m2
Layer group number 59
Structure origin original03-18
Stability
Energy above convex hull [eV/atom] 0.560
Heat of formation [eV/atom] -0.632
Dynamically stable No
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.000
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.200 -0.000 0.000 Yes
2 0.000 4.200 0.000 Yes
3 -0.000 0.000 19.639 No
Lengths [Å] 4.200 4.200 19.639
Angles [°] 90.000 90.000 90.000

Symmetries
2D Bravais type Square (tp)
Layer group number 59
Layer group p-4m2
Space group number (bulk in AA-stacking) 115
Space group (bulk in AA-stacking) P-4m2
Point group -42m
Inversion symmetry No
Structure data
Formula YTe2
Stoichiometry AB2
Number of atoms 3
Unit cell area [Å2] 17.638
Thickness [Å] 4.115

YTe2 (1YTe2-1)
Heat of formation [eV/atom] -0.63
Energy above convex hull [eV/atom] 0.56
Monolayers from C2DB
Y2Te3 (1Y2Te3-1) -1.40 eV/atom
Y2Te6 (2YTe3-1) -0.94 eV/atom
YTe2, (1YTe2-1) -0.63 eV/atom
Te2 (2Te-1) 0.16 eV/atom
Te2 (2Te-2) 0.29 eV/atom
Bulk crystals from OQMD123
TeY -1.32 eV/atom
Te4Y2 -1.18 eV/atom
Te3 0.00 eV/atom
Y2 0.00 eV/atom

AB2/1YTe2/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -1.12

Cij (N/m) xx yy xy
xx 9.46 7.32 -0.00
yy 7.35 9.42 -0.00
xy 0.00 0.00 -6.64
Stiffness tensor eigenvalues
Eigenvalue 0 -6.64 N/m
Eigenvalue 1 2.10 N/m
Eigenvalue 2 16.78 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -5.710
DOS BZ

AB2/1YTe2/1/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Y 1.66
1 Te -0.83
2 Te -0.83

AB2/1YTe2/1/rpa-pol-x.png AB2/1YTe2/1/rpa-pol-z.png
AB2/1YTe2/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 32.121
Interband polarizability (y) [Å] 32.170
Interband polarizability (z) [Å] 0.462
Plasma frequency (x) [eV Å0.5] 6.694
Plasma frequency (y) [eV Å0.5] 6.715

Miscellaneous details
Unique ID 1YTe2-1
Number of atoms 3
Number of species 2
Formula YTe2
Reduced formula YTe2
Stoichiometry AB2
Unit cell area [Å2] 17.638
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB2/YTe2/YTe2-2ba035142cd7
Old uid YTe2-2ba035142cd7
Space group (bulk in AA-stacking) P-4m2
Space group number (bulk in AA-stacking) 115
Point group -42m
Inversion symmetry No
Layer group number 59
Layer group p-4m2
2D Bravais type Square (tp)
Thickness [Å] 4.115
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] 3.148
Fermi level wrt. vacuum (PBE) [eV] -5.710
minhessianeig -1.120
Dynamically stable No
Interband polarizability (x) [Å] 32.121
Interband polarizability (y) [Å] 32.170
Interband polarizability (z) [Å] 0.462
Plasma frequency (x) [eV Å0.5] 6.694
Plasma frequency (y) [eV Å0.5] 6.715
Energy [eV] -12.998
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] 0.560
Heat of formation [eV/atom] -0.632