Structure info
Layer group p-3m1
Layer group number 72
Structure origin original03-18
Stability
Energy above convex hull [eV/atom] 0.501
Heat of formation [eV/atom] -0.913
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 3.579 0.000 0.000 Yes
2 -1.789 3.099 0.000 Yes
3 0.000 0.000 20.700 No
Lengths [Å] 3.579 3.579 20.700
Angles [°] 90.000 90.000 120.000

Symmetries
2D Bravais type Hexagonal (hp)
Layer group number 72
Layer group p-3m1
Space group number (bulk in AA-stacking) 164
Space group (bulk in AA-stacking) P-3m1
Point group -3m
Inversion symmetry Yes
Structure data
Formula Zr2S2
Stoichiometry AB
Number of atoms 4
Unit cell area [Å2] 11.093
Thickness [Å] 5.700

S2Zr2 (2SZr-5)
Heat of formation [eV/atom] -0.91
Energy above convex hull [eV/atom] 0.50
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/5/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.22

Cij (N/m) xx yy xy
xx 57.23 10.93 -0.01
yy 10.28 58.92 0.00
xy 0.04 -0.02 49.35
Stiffness tensor eigenvalues
Eigenvalue 0 47.44 N/m
Eigenvalue 1 49.35 N/m
Eigenvalue 2 68.71 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -4.979
DOS BZ

AB/2SZr/5/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Zr 1.09
1 S -1.09
2 S -1.09
3 Zr 1.08

AB/2SZr/5/rpa-pol-x.png AB/2SZr/5/rpa-pol-z.png
AB/2SZr/5/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 52.816
Interband polarizability (y) [Å] 52.847
Interband polarizability (z) [Å] 0.569
Plasma frequency (x) [eV Å0.5] 7.106
Plasma frequency (y) [eV Å0.5] 7.107

Miscellaneous details
Unique ID 2SZr-5
Number of atoms 4
Number of species 2
Formula Zr2S2
Reduced formula ZrS
Stoichiometry AB
Unit cell area [Å2] 11.093
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB/SZr/S2Zr2-6a28060acfbf
Old uid S2Zr2-6a28060acfbf
Space group (bulk in AA-stacking) P-3m1
Space group number (bulk in AA-stacking) 164
Point group -3m
Inversion symmetry Yes
Layer group number 72
Layer group p-3m1
2D Bravais type Hexagonal (hp)
Thickness [Å] 5.700
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] 4.827
Fermi level wrt. vacuum (PBE) [eV] -4.979
minhessianeig -0.217
Dynamically stable No
Interband polarizability (x) [Å] 52.816
Interband polarizability (y) [Å] 52.847
Interband polarizability (z) [Å] 0.569
Plasma frequency (x) [eV Å0.5] 7.106
Plasma frequency (y) [eV Å0.5] 7.107
Energy [eV] -26.612
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] 0.501
Heat of formation [eV/atom] -0.913