Overview: S₂Zr₂

Structure info
Layer group	p4/mmm
Layer group number	61
Structure origin	original03-18

Stability
Energy above convex hull [eV/atom]	0.453
Heat of formation [eV/atom]	-0.960
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	4.152	0.000	0.000	Yes
2	0.000	4.152	0.000	Yes
3	0.000	0.000	17.788	No

Lengths [Å]	4.152	4.152	17.788
Angles [°]	90.000	90.000	90.000

Crystal structure

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	Zr2S2
Stoichiometry	AB
Number of atoms	4
Unit cell area [Å2]	17.238
Thickness [Å]	3.305

Stability

Convex hull

S2Zr2 (2SZr-3)
Heat of formation [eV/atom]	-0.96
Energy above convex hull [eV/atom]	0.45

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]

-0.91

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	62.60	42.77	-0.00
yy	42.85	62.52	-0.00
xy	-0.00	-0.00	55.90

Stiffness tensor eigenvalues
Eigenvalue 0	19.75 N/m
Eigenvalue 1	55.90 N/m
Eigenvalue 2	105.37 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)	-5.205

Fermi surface

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Zr	1.13
1	S	-1.13
2	Zr	1.13
3	S	-1.13

Optical properties

Optical polarizability

Properties
Interband polarizability (x) [Å]	10.164
Interband polarizability (y) [Å]	10.207
Interband polarizability (z) [Å]	0.536
Plasma frequency (x) [eV Å0.5]	8.935
Plasma frequency (y) [eV Å0.5]	8.936

Miscellaneous

Miscellaneous details
Unique ID	2SZr-3
Number of atoms	4
Number of species	2
Formula	Zr2S2
Reduced formula	ZrS
Stoichiometry	AB
Unit cell area [Å2]	17.238
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB/SZr/S2Zr2-7b1251030e56
Old uid	S2Zr2-7b1251030e56
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]	3.305
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]	3.634
Fermi level wrt. vacuum (PBE) [eV]	-5.205
minhessianeig	-0.907
Dynamically stable	No
Interband polarizability (x) [Å]	10.164
Interband polarizability (y) [Å]	10.207
Interband polarizability (z) [Å]	0.536
Plasma frequency (x) [eV Å0.5]	8.935
Plasma frequency (y) [eV Å0.5]	8.936
Energy [eV]	-26.803
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]	0.453
Heat of formation [eV/atom]	-0.960