Structure info
Layer group p4/nmm
Layer group number 64
Structure origin Lyngby22_LDP
Stability
Energy above convex hull [eV/atom] 0.000
Heat of formation [eV/atom] -1.217
Dynamically stable Yes
Basic properties
Magnetic No
Band gap [eV] 0.000
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 3.920 0.000 0.000 Yes
2 -0.000 3.920 0.000 Yes
3 -0.000 -0.000 39.125 No
Lengths [Å] 3.920 3.920 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 Y2Se6
Stoichiometry AB3
Number of atoms 8
Unit cell area [Å2] 15.368
Thickness [Å] 8.664

Y2Se6 (2YSe3-1)
Heat of formation [eV/atom] -1.22
Energy above convex hull [eV/atom] 0.00
Monolayers from C2DB
Y2Se6, (2YSe3-1) -1.22 eV/atom
SeY (1SeY-1) -1.08 eV/atom
YSe2 (1YSe2-1) -0.92 eV/atom
Se2 (2Se-1) 0.21 eV/atom
Se2 (2Se-2) 0.29 eV/atom
Bulk crystals from OQMD123
SeY -1.79 eV/atom
Se3 0.00 eV/atom
Y2 0.00 eV/atom

AB3/2YSe3/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

Cij (N/m) xx yy xy
xx 156.89 77.15 0.00
yy 77.15 156.89 0.00
xy 0.00 0.00 69.66
Stiffness tensor eigenvalues
Eigenvalue 0 69.66 N/m
Eigenvalue 1 79.73 N/m
Eigenvalue 2 234.04 N/m

DOS BZ

AB3/2YSe3/1/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Y 1.79
1 Y 1.79
2 Se -0.30
3 Se -0.30
4 Se -0.30
5 Se -0.30
6 Se -1.19
7 Se -1.19

AB3/2YSe3/1/rpa-pol-x.png AB3/2YSe3/1/rpa-pol-z.png
AB3/2YSe3/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 51.966
Interband polarizability (y) [Å] 51.966
Interband polarizability (z) [Å] 0.849

Miscellaneous details
Unique ID 2YSe3-1
Number of atoms 8
Number of species 2
Formula Y2Se6
Reduced formula YSe3
Stoichiometry AB3
Unit cell area [Å2] 15.368
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB3/YSe3/Y2Se6-b507dbc56c8a
Old uid Y2Se6-2ea07720d307
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] 8.664
Structure origin Lyngby22_LDP
Miscellaneous details
Band gap [eV] 0.000
gap_dir 0.000
gap_dir_nosoc 0.000
Vacuum level [eV] 3.782
Fermi level [eV] -1.619
minhessianeig -0.000
Dynamically stable Yes
Interband polarizability (x) [Å] 51.966
Interband polarizability (y) [Å] 51.966
Interband polarizability (z) [Å] 0.849
Energy [eV] -40.015
Magnetic No
Total magnetic moment [μB] 0.000
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] -1.217