Overview: Zr₂S₄

Structure info
Layer group	pm2_1n
Layer group number	32
Structure origin	Manti22_pushed

Stability
Energy above convex hull [eV/atom]	0.184
Heat of formation [eV/atom]	-1.402
Dynamically stable	Yes

Basic properties
Magnetic	No
Band gap (PBE) [eV]	1.128
Band gap (HSE06) [eV]	2.154

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	7.142	-0.007	0.000	Yes
2	-1.789	3.098	0.000	Yes
3	0.000	-0.000	18.140	No

Lengths [Å]	7.142	3.577	18.140
Angles [°]	90.000	90.000	120.055

Crystal structure

Symmetries
2D Bravais type	Rectangular (op)
Layer group number	32
Layer group	pm2_1n
Space group number (bulk in AA-stacking)	31
Space group (bulk in AA-stacking)	Pmn2_1
Point group	mm2
Inversion symmetry	No

Structure data
Formula	Zr2S4
Stoichiometry	AB2
Number of atoms	6
Unit cell area [Å2]	22.114
Thickness [Å]	3.245

Stability

Convex hull

Zr2S4 (2ZrS2-2)
Heat of formation [eV/atom]	-1.40
Energy above convex hull [eV/atom]	0.18

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	81.42	32.35	0.70
yy	32.37	81.49	-1.01
xy	0.70	-1.01	50.67

Stiffness tensor eigenvalues
Eigenvalue 0	48.44 N/m
Eigenvalue 1	51.33 N/m
Eigenvalue 2	113.82 N/m

Electronic bands

Band structure and DOS

Key values [eV]
Band gap (PBE)	1.128
Direct band gap (PBE)	1.198
Valence band maximum wrt. vacuum (PBE)	-6.870
Conduction band minimum wrt. vacuum (PBE)	-5.742

Effective masses

Property (VBM)	Value
Min eff. mass	0.84 m0
Max eff. mass	2.34 m0
DOS eff. mass	1.40 m0
Crystal coordinates	[-0.254, -0.130]
Warping parameter	-0.000
Barrier height	19.9 meV
Distance to barrier	0.0189 Å-1

Property (CBM)	Value
Min eff. mass	0.86 m0
Max eff. mass	2.70 m0
DOS eff. mass	1.53 m0
Crystal coordinates	[-0.082, -0.354]
Warping parameter	0.000
Barrier height	0.0 meV
Distance to barrier	0 Å-1

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Zr	1.96
1	S	-0.99
2	S	-0.97
3	Zr	1.96
4	S	-0.97
5	S	-0.99

Optical properties

Optical polarizability

Properties
Interband polarizability (x) [Å]	3.774
Interband polarizability (y) [Å]	3.723
Interband polarizability (z) [Å]	0.370

Shift current

Element	Relations
xxx
xyx	xyx=xxy
xyy
xzz
yxx
yxy	yxy=yyx
yyy
yzz
Others	0=xxz=xyz=xzx=xzy=yxz=yyz=yzx=yzy=zxx=zxy=zyx=zyy= zzz
zxz	zxz=zzx
zyz	zyz=zzy

Miscellaneous

Miscellaneous details
Unique ID	2ZrS2-2
Number of atoms	6
Number of species	2
Formula	Zr2S4
Reduced formula	ZrS2
Stoichiometry	AB2
Unit cell area [Å2]	22.114
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/push-manti-tree/AB2/2/Zr2S4-AB2-2-i
Old uid	Zr2S4-a00471e3c1a2
Space group (bulk in AA-stacking)	Pmn2_1
Space group number (bulk in AA-stacking)	31
Point group	mm2
Inversion symmetry	No
Layer group number	32
Layer group	pm2_1n
2D Bravais type	Rectangular (op)
Thickness [Å]	3.245
Structure origin	Manti22_pushed
Band gap (PBE) [eV]	1.128
Direct band gap (PBE) [eV]	1.198
gap_dir_nosoc	1.225
Vacuum level [eV]	3.935

Miscellaneous details
Fermi level wrt. vacuum (PBE) [eV]	-6.306
Valence band maximum wrt. vacuum (PBE) [eV]	-6.870
Conduction band minimum wrt. vacuum (PBE) [eV]	-5.742
minhessianeig	-0.000
Dynamically stable	Yes
Band gap (HSE06) [eV]	2.154
Direct band gap (HSE06) [eV]	2.257
Fermi level wrt. vacuum (HSE) [eV]	-6.402
Valence band maximum wrt. vacuum (HSE06) [eV]	-7.479
Conduction band minimum wrt. vacuum (HSE06) [eV]	-5.324
Interband polarizability (x) [Å]	3.774
Interband polarizability (y) [Å]	3.723
Interband polarizability (z) [Å]	0.370
Energy [eV]	-39.529
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]	0.184
Heat of formation [eV/atom]	-1.402