Structure info
Layer group p4/mmm
Layer group number 61
Structure origin original03-18
Stability
Energy above convex hull [eV/atom] 0.365
Heat of formation [eV/atom] -0.845
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 4.213 0.000 0.000 Yes
2 -0.000 4.216 0.000 Yes
3 -0.000 0.000 17.937 No
Lengths [Å] 4.213 4.216 17.937
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 Se2Zr2
Stoichiometry AB
Number of atoms 4
Unit cell area [Å2] 17.761
Thickness [Å] 3.611

Se2Zr2 (2SeZr-2)
Heat of formation [eV/atom] -0.85
Energy above convex hull [eV/atom] 0.36
Monolayers from C2DB
Zr7Se12 (1Zr7Se12-1) -1.38 eV/atom
ZrSe2 (1ZrSe2-1) -1.37 eV/atom
Zr8Se12 (4Zr2Se3-1) -1.35 eV/atom
Zr9Se12 (3Zr3Se4-1) -1.30 eV/atom
Zr2Se4 (2ZrSe2-1) -1.29 eV/atom
ZrSe2 (1ZrSe2-2) -1.22 eV/atom
Zr2Se6 (2ZrSe3-1) -1.08 eV/atom
Se2Zr3 (1Se2Zr3-1) -1.07 eV/atom
ZrSe2 (1ZrSe2-3) -1.05 eV/atom
Se2Zr2 (2SeZr-1) -0.91 eV/atom
Se2Zr2, (2SeZr-2) -0.85 eV/atom
Se2Zr2 (2SeZr-3) -0.83 eV/atom
Zr2Se10 (2ZrSe5-1) -0.73 eV/atom
Se2Zr2 (2SeZr-4) -0.73 eV/atom
Se2Zr2 (2SeZr-5) -0.70 eV/atom
Se2 (2Se-1) 0.21 eV/atom
Se2 (2Se-2) 0.29 eV/atom
Bulk crystals from OQMD123
Se2Zr -1.37 eV/atom
Se6Zr2 -1.08 eV/atom
Se12Zr24 -0.96 eV/atom
Se3 0.00 eV/atom
Zr2 0.00 eV/atom

AB/2SeZr/2/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.95

Cij (N/m) xx yy xy
xx 57.34 34.85 0.00
yy 34.43 57.70 0.00
xy 0.00 0.00 64.29
Stiffness tensor eigenvalues
Eigenvalue 0 22.88 N/m
Eigenvalue 1 64.29 N/m
Eigenvalue 2 92.16 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -4.952
DOS BZ

AB/2SeZr/2/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Zr 1.03
1 Se -1.03
2 Zr 1.03
3 Se -1.03

AB/2SeZr/2/rpa-pol-x.png AB/2SeZr/2/rpa-pol-z.png
AB/2SeZr/2/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 9.798
Interband polarizability (y) [Å] 9.771
Interband polarizability (z) [Å] 0.636
Plasma frequency (x) [eV Å0.5] 8.980
Plasma frequency (y) [eV Å0.5] 9.128

Miscellaneous details
Unique ID 2SeZr-2
Number of atoms 4
Number of species 2
Formula Se2Zr2
Reduced formula SeZr
Stoichiometry AB
Unit cell area [Å2] 17.761
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB/SeZr/Se2Zr2-57b3bf262ba1
Old uid Se2Zr2-57b3bf262ba1
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] 3.611
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] 3.747
Fermi level wrt. vacuum (PBE) [eV] -4.952
minhessianeig -0.945
Dynamically stable No
Interband polarizability (x) [Å] 9.798
Interband polarizability (y) [Å] 9.771
Interband polarizability (z) [Å] 0.636
Plasma frequency (x) [eV Å0.5] 8.980
Plasma frequency (y) [eV Å0.5] 9.128
Energy [eV] -25.152
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] 0.365
Heat of formation [eV/atom] -0.845