Structure info
Layer group p4/mmm
Layer group number 61
Structure origin Lyngby22_LDP
Stability
Energy above convex hull [eV/atom] 0.000
Heat of formation [eV/atom] -1.069
Dynamically stable Yes
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.000
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 3.620 -0.000 0.000 Yes
2 0.000 3.620 0.000 Yes
3 -0.000 0.000 36.051 No
Lengths [Å] 3.620 3.620 36.051
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 Zr3Se2
Stoichiometry A2B3
Number of atoms 5
Unit cell area [Å2] 13.107
Thickness [Å] 5.697

Se2Zr3 (1Se2Zr3-1)
Heat of formation [eV/atom] -1.07
Energy above convex hull [eV/atom] 0.00
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

A2B3/1Se2Zr3/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] 0.00

Cij (N/m) xx yy xy
xx 141.23 73.96 -0.00
yy 73.96 141.23 -0.00
xy -0.00 0.00 169.17
Stiffness tensor eigenvalues
Eigenvalue 0 67.27 N/m
Eigenvalue 1 169.17 N/m
Eigenvalue 2 215.18 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -3.977
DOS BZ

A2B3/1Se2Zr3/1/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Zr 0.62
1 Zr 0.85
2 Se -1.16
3 Zr 0.85
4 Se -1.16

A2B3/1Se2Zr3/1/rpa-pol-x.png A2B3/1Se2Zr3/1/rpa-pol-z.png
A2B3/1Se2Zr3/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 33.941
Interband polarizability (y) [Å] 33.941
Interband polarizability (z) [Å] 0.581
Plasma frequency (x) [eV Å0.5] 8.648
Plasma frequency (y) [eV Å0.5] 8.648

Miscellaneous details
Unique ID 1Se2Zr3-1
Number of atoms 5
Number of species 2
Formula Zr3Se2
Reduced formula Zr3Se2
Stoichiometry A2B3
Unit cell area [Å2] 13.107
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_LDP/A2B3/Se2Zr3/Se2Zr3-2d2cf620fb3d
Old uid Se2Zr3-c05d277f4dfe
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] 5.697
Structure origin Lyngby22_LDP
Band gap (PBE) [eV] 0.000
Miscellaneous details
Direct band gap (PBE) [eV] 0.000
gap_dir_nosoc 0.000
Vacuum level [eV] 3.039
Fermi level wrt. vacuum (PBE) [eV] -3.977
minhessianeig 0.000
Dynamically stable Yes
Interband polarizability (x) [Å] 33.941
Interband polarizability (y) [Å] 33.941
Interband polarizability (z) [Å] 0.581
Plasma frequency (x) [eV Å0.5] 8.648
Plasma frequency (y) [eV Å0.5] 8.648
Energy [eV] -34.519
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] -1.069