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Structure info
Layer group p4/nmm
Layer group number 64
Structure origin original03-18
Stability
Energy above convex hull [eV/atom] 0.379
Heat of formation [eV/atom] -0.831
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 4.477 -0.000 0.000 Yes
2 -0.000 4.477 0.000 Yes
3 0.000 0.000 18.407 No
Lengths [Å] 4.477 4.477 18.407
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 Se2Zr2
Stoichiometry AB
Number of atoms 4
Unit cell area [Å2] 20.042
Thickness [Å] 2.962

Se2Zr2 (2SeZr-3)
Heat of formation [eV/atom] -0.83
Energy above convex hull [eV/atom] 0.38
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/3/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

Cij (N/m) xx yy xy
xx 24.30 37.79 -0.00
yy 37.79 24.30 -0.00
xy 0.00 0.00 33.69
Stiffness tensor eigenvalues
Eigenvalue 0 -13.49 N/m
Eigenvalue 1 33.69 N/m
Eigenvalue 2 62.09 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -4.084
DOS BZ

AB/2SeZr/3/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Zr 1.22
1 Zr 1.22
2 Se -1.22
3 Se -1.22

AB/2SeZr/3/rpa-pol-x.png AB/2SeZr/3/rpa-pol-z.png
AB/2SeZr/3/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 12.552
Interband polarizability (y) [Å] 13.046
Interband polarizability (z) [Å] 0.333
Plasma frequency (x) [eV Å0.5] 7.189
Plasma frequency (y) [eV Å0.5] 7.202

AB/2SeZr/3/Raman.png
Mode Frequency (1/cm) Degeneracy
Mode 1 0. 3
Mode 2 114.8 1
Mode 3 119.3 2
Mode 4 165.7 1
Mode 5 223.9 1
Mode 6 229.5 2
Mode 7 260.7 2

Miscellaneous details
Unique ID 2SeZr-3
Number of atoms 4
Number of species 2
Formula Se2Zr2
Reduced formula SeZr
Stoichiometry AB
Unit cell area [Å2] 20.042
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB/SeZr/Se2Zr2-747fb593db90
Old uid Se2Zr2-747fb593db90
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] 2.962
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] 3.178
Fermi level wrt. vacuum (PBE) [eV] -4.084
minhessianeig -0.000
Dynamically stable No
Interband polarizability (x) [Å] 12.552
Interband polarizability (y) [Å] 13.046
Interband polarizability (z) [Å] 0.333
Plasma frequency (x) [eV Å0.5] 7.189
Plasma frequency (y) [eV Å0.5] 7.202
Energy [eV] -25.095
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] 0.379
Heat of formation [eV/atom] -0.831