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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] 0.388
Heat of formation [eV/atom] -1.026
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 4.411 0.000 0.000 Yes
2 0.000 4.411 0.000 Yes
3 0.000 0.000 18.233 No
Lengths [Å] 4.411 4.411 18.233
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 Zr2S2
Stoichiometry AB
Number of atoms 4
Unit cell area [Å2] 19.458
Thickness [Å] 2.564

S2Zr2 (2SZr-2)
Heat of formation [eV/atom] -1.03
Energy above convex hull [eV/atom] 0.39
Monolayers from C2DB
ZrS2 (1ZrS2-1) -1.59 eV/atom
Zr2S4 (2ZrS2-1) -1.52 eV/atom
Zr2S4 (2ZrS2-2) -1.40 eV/atom
ZrS2 (1ZrS2-2) -1.40 eV/atom
ZrS2 (1ZrS2-3) -1.28 eV/atom
Zr2S6 (2ZrS3-1) -1.25 eV/atom
S2Zr3 (1S2Zr3-1) -1.24 eV/atom
S2Zr2 (2SZr-1) -1.15 eV/atom
S2Zr2, (2SZr-2) -1.03 eV/atom
S2Zr2 (2SZr-3) -0.96 eV/atom
S2Zr2 (2SZr-4) -0.93 eV/atom
S2Zr2 (2SZr-5) -0.91 eV/atom
Zr2S10 (2ZrS5-1) -0.70 eV/atom
S2 (2S-1) 0.45 eV/atom
S2 (2S-2) 0.62 eV/atom
Bulk crystals from OQMD123
S2Zr -1.58 eV/atom
SZr -1.41 eV/atom
S6Zr2 -1.25 eV/atom
S4Zr6 -1.22 eV/atom
S48 0.00 eV/atom
Zr2 0.00 eV/atom

AB/2SZr/2/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

Cij (N/m) xx yy xy
xx 33.04 37.26 -0.00
yy 37.27 33.01 -0.00
xy 0.00 0.00 48.02
Stiffness tensor eigenvalues
Eigenvalue 0 -4.24 N/m
Eigenvalue 1 48.02 N/m
Eigenvalue 2 70.29 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -4.027
DOS BZ

AB/2SZr/2/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Zr 1.36
1 Zr 1.36
2 S -1.36
3 S -1.36

AB/2SZr/2/rpa-pol-x.png AB/2SZr/2/rpa-pol-z.png
AB/2SZr/2/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 18.533
Interband polarizability (y) [Å] 18.321
Interband polarizability (z) [Å] 0.299
Plasma frequency (x) [eV Å0.5] 7.368
Plasma frequency (y) [eV Å0.5] 7.373

AB/2SZr/2/Raman.png
Mode Frequency (1/cm) Degeneracy
Mode 1 0. 3
Mode 2 125.4 1
Mode 3 167.1 2
Mode 4 266.8 1
Mode 5 295.5 1
Mode 6 330.1 4

Miscellaneous details
Unique ID 2SZr-2
Number of atoms 4
Number of species 2
Formula Zr2S2
Reduced formula ZrS
Stoichiometry AB
Unit cell area [Å2] 19.458
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB/SZr/S2Zr2-6765bdaaaa9a
Old uid S2Zr2-6765bdaaaa9a
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] 2.564
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] 3.051
Fermi level wrt. vacuum (PBE) [eV] -4.027
minhessianeig -0.000
Dynamically stable No
Interband polarizability (x) [Å] 18.533
Interband polarizability (y) [Å] 18.321
Interband polarizability (z) [Å] 0.299
Plasma frequency (x) [eV Å0.5] 7.368
Plasma frequency (y) [eV Å0.5] 7.373
Energy [eV] -27.066
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] 0.388
Heat of formation [eV/atom] -1.026