Overview: S₂Zr₃

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]	-1.241
Dynamically stable	Yes

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	3.528	-0.000	0.000	Yes
2	-0.000	3.528	0.000	Yes
3	-0.000	0.000	36.051	No

Lengths [Å]	3.528	3.528	36.051
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	Zr3S2
Stoichiometry	A2B3
Number of atoms	5
Unit cell area [Å2]	12.447
Thickness [Å]	5.433

Stability

Convex hull

S2Zr3 (1S2Zr3-1)
Heat of formation [eV/atom]	-1.24
Energy above convex hull [eV/atom]	0.00

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	164.37	85.02	-0.00
yy	85.02	164.37	-0.00
xy	0.00	0.00	192.66

Stiffness tensor eigenvalues
Eigenvalue 0	79.35 N/m
Eigenvalue 1	192.66 N/m
Eigenvalue 2	249.39 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)	-3.751

Fermi surface

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Zr	0.66
1	Zr	0.96
2	S	-1.29
3	Zr	0.96
4	S	-1.29

Optical properties

Optical polarizability

Properties
Interband polarizability (x) [Å]	20.816
Interband polarizability (y) [Å]	20.816
Interband polarizability (z) [Å]	0.556
Plasma frequency (x) [eV Å0.5]	9.580
Plasma frequency (y) [eV Å0.5]	9.580

Miscellaneous

Miscellaneous details
Unique ID	1S2Zr3-1
Number of atoms	5
Number of species	2
Formula	Zr3S2
Reduced formula	Zr3S2
Stoichiometry	A2B3
Unit cell area [Å2]	12.447
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_LDP/A2B3/S2Zr3/S2Zr3-b43ae0ae0ac6
Old uid	S2Zr3-92277b02c215
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]	5.433
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]	2.971
Fermi level wrt. vacuum (PBE) [eV]	-3.751
minhessianeig	-0.000
Dynamically stable	Yes
Interband polarizability (x) [Å]	20.816
Interband polarizability (y) [Å]	20.816
Interband polarizability (z) [Å]	0.556
Plasma frequency (x) [eV Å0.5]	9.580
Plasma frequency (y) [eV Å0.5]	9.580
Energy [eV]	-36.572
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]	-1.241