Overview: S₂Zr₂

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

Repeat: 1234   Download: 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

Crystal structure

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

Stability

Convex hull

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

Phonons

Minimum eigenvalue of Hessian [eV/Ų]

-0.00

Linear deformations

Stiffness tensor

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

Electronic bands

Band structure and DOS

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

Fermi surface

Electronic properties

Bader charges

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

Optical properties

Optical polarizability

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

Raman spectrum

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

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