C2DB-logo

Structure info
Layer group p4/mmm
Layer group number 61
Structure origin original03-18
Stability
Energy above convex hull [eV/atom] 0.184
Heat of formation [eV/atom] -0.454
Dynamically stable No
Basic properties
Magnetic No
Out-of-plane dipole [e Å/unit cell] 0.000
Band gap (PBE) [eV] 0.000
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 3.605 0.000 0.000 Yes
2 -0.000 3.606 0.000 Yes
3 -0.000 0.000 17.718 No
Lengths [Å] 3.605 3.606 17.718
Angles [°] 90.000 90.000 90.000

Symmetries
2D Bravais type Square (tp)
Layer group number 61
Layer group p4/mmm
Space group number (bulk in AA-stacking) 123
Space group (bulk in AA-stacking) P4/mmm
Point group 4/mmm
Inversion symmetry Yes
Structure data
Formula V2Se2
Stoichiometry AB
Number of atoms 4
Unit cell area [Å2] 13.000
Thickness [Å] 3.567

Se2V2 (2SeV-3)
Heat of formation [eV/atom] -0.45
Energy above convex hull [eV/atom] 0.18
Monolayers from C2DB
VSe2 (1VSe2-1) -0.71 eV/atom
VSe2 (1VSe2-2) -0.69 eV/atom
V4Se6 (2V2Se3-1) -0.65 eV/atom
V2Se2 (2SeV-1) -0.54 eV/atom
V2Se2 (2SeV-2) -0.52 eV/atom
V2Se2, (2SeV-3) -0.45 eV/atom
V2Se6 (2VSe3-1) -0.45 eV/atom
VSe2 (1VSe2-3) -0.43 eV/atom
V2Se2 (2SeV-4) -0.22 eV/atom
V2Se2 (2SeV-5) -0.14 eV/atom
V2Se4 (2VSe2-1) -0.10 eV/atom
Se2 (2Se-1) 0.21 eV/atom
Se2 (2Se-2) 0.29 eV/atom
Bulk crystals from OQMD123
V3Se4 -0.73 eV/atom
VSe2 -0.69 eV/atom
V4Se18 -0.41 eV/atom
Se3 0.00 eV/atom
V 0.00 eV/atom

materials/AB/2SeV/3/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -2.95

Cij (N/m) xx yy xy
xx 72.49 32.95 0.00
yy 32.69 72.73 0.00
xy 0.00 0.00 77.98
Stiffness tensor eigenvalues
Eigenvalue 0 39.79 N/m
Eigenvalue 1 77.98 N/m
Eigenvalue 2 105.43 N/m

Properties [eV]
Band gap 0.000
Direct band gap 0.000
Vacuum level shift 0.000
Fermi level wrt. vacuum -4.894
DOS BZ

materials/AB/2SeV/3/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 V 0.75
1 Se -0.75
2 V 0.75
3 Se -0.75

materials/AB/2SeV/3/rpa-pol-x.png materials/AB/2SeV/3/rpa-pol-z.png
materials/AB/2SeV/3/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 16.154
Interband polarizability (y) [Å] 15.949
Interband polarizability (z) [Å] 0.728
Plasma frequency (x) [eV Å0.5] 9.003
Plasma frequency (y) [eV Å0.5] 9.011

Miscellaneous details
Unique ID 2SeV-3
Number of atoms 4
Number of species 2
Formula V2Se2
Reduced formula VSe
Stoichiometry AB
Unit cell area [Å2] 13.000
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB/SeV/Se2V2-aa0cee83aefa
Old uid Se2V2-aa0cee83aefa
Space group (bulk in AA-stacking) P4/mmm
Space group number (bulk in AA-stacking) 123
Point group 4/mmm
Inversion symmetry Yes
Layer group number 61
Layer group p4/mmm
2D Bravais type Square (tp)
Thickness [Å] 3.567
Structure origin original03-18
Band gap [eV] 0.000
Direct band gap [eV] 0.000
Miscellaneous details
gap_dir_nosoc 0.000
Vacuum level [eV] 3.984
Fermi level wrt. vacuum [eV] -4.894
Vacuum level shift [eV] 0.000
Out-of-plane dipole [e Å/unit cell] 0.000
minhessianeig -2.949
Dynamically stable No
Interband polarizability (x) [Å] 16.154
Interband polarizability (y) [Å] 15.949
Interband polarizability (z) [Å] 0.728
Plasma frequency (x) [eV Å0.5] 9.003
Plasma frequency (y) [eV Å0.5] 9.011
Energy [eV] -25.828
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] 0.184
Heat of formation [eV/atom] -0.454