Structure info
Layer group p4/nmm
Layer group number 64
Structure origin exfoliated02-21
ICSD id of parent bulk structure ICSD 653175
Stability
Energy above convex hull [eV/atom] 0.000
Heat of formation [eV/atom] -0.937
Dynamically stable Yes
Basic properties
Magnetic No
Band gap [eV] 0.000
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.331 0.000 0.000 Yes
2 -0.000 4.331 0.000 Yes
3 -0.000 0.000 39.125 No
Lengths [Å] 4.331 4.331 39.125
Angles [°] 90.000 90.000 90.000

Symmetries
2D Bravais type Square (tp)
Layer group number 64
Layer group p4/nmm
Space group number (bulk in AA-stacking) 129
Space group (bulk in AA-stacking) P4/nmm
Point group 4/mmm
Inversion symmetry Yes
Structure data
Formula Y2Te6
Stoichiometry AB3
Number of atoms 8
Unit cell area [Å2] 18.761
Thickness [Å] 9.144

Y2Te6 (2YTe3-1)
Heat of formation [eV/atom] -0.94
Energy above convex hull [eV/atom] 0.00
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

AB3/2YTe3/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

Cij (N/m) xx yy xy
xx 120.17 73.91 0.00
yy 73.91 120.17 0.00
xy 0.00 0.00 121.24
Stiffness tensor eigenvalues
Eigenvalue 0 46.26 N/m
Eigenvalue 1 121.24 N/m
Eigenvalue 2 194.07 N/m

DOS BZ

AB3/2YTe3/1/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Y 1.69
1 Y 1.69
2 Te -0.29
3 Te -0.29
4 Te -0.29
5 Te -0.29
6 Te -1.11
7 Te -1.11

AB3/2YTe3/1/rpa-pol-x.png AB3/2YTe3/1/rpa-pol-z.png
AB3/2YTe3/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 43.506
Interband polarizability (y) [Å] 43.506
Interband polarizability (z) [Å] 0.915
Plasma frequency (x) [eV Å0.5] 17.791
Plasma frequency (y) [eV Å0.5] 17.791

Miscellaneous details
Unique ID 2YTe3-1
Number of atoms 8
Number of species 2
Formula Y2Te6
Reduced formula YTe3
Stoichiometry AB3
Unit cell area [Å2] 18.761
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/ICSD-COD/2el/Y4Te12
Old uid Y2Te6-44ad14fa5d16
Space group (bulk in AA-stacking) P4/nmm
Space group number (bulk in AA-stacking) 129
Point group 4/mmm
Inversion symmetry Yes
Layer group number 64
Layer group p4/nmm
2D Bravais type Square (tp)
Thickness [Å] 9.144
Structure origin exfoliated02-21
Band gap [eV] 0.000
Miscellaneous details
gap_dir 0.000
gap_dir_nosoc 0.000
Vacuum level [eV] 3.791
Fermi level [eV] -0.966
minhessianeig -0.000
Dynamically stable Yes
Interband polarizability (x) [Å] 43.506
Interband polarizability (y) [Å] 43.506
Interband polarizability (z) [Å] 0.915
Plasma frequency (x) [eV Å0.5] 17.791
Plasma frequency (y) [eV Å0.5] 17.791
Energy [eV] -36.111
ICSD id of parent bulk structure ICSD 653175
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] 0.000
Heat of formation [eV/atom] -0.937