Overview: Zr₂I₄S₄

Structure info
Layer group	c2/m11
Layer group number	18
Structure origin	Wang23

Stability
Energy above convex hull [eV/atom]	0.000
Heat of formation [eV/atom]	-1.001
Dynamically stable	Yes

Basic properties
Magnetic	No
Band gap (PBE) [eV]	1.386
Band gap (HSE06) [eV]	2.514

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	7.404	0.000	0.000	Yes
2	-3.702	6.235	0.000	Yes
3	0.000	0.000	18.999	No

Lengths [Å]	7.404	7.251	18.999
Angles [°]	90.000	90.000	120.701

Crystal structure

Symmetries
2D Bravais type	Centered rectangular (oc)
Layer group number	18
Layer group	c2/m11
Space group number (bulk in AA-stacking)	12
Space group (bulk in AA-stacking)	C2/m
Point group	2/m
Inversion symmetry	Yes

Structure data
Formula	Zr2I4S4
Stoichiometry	AB2C2
Number of atoms	10
Unit cell area [Å2]	46.160
Thickness [Å]	3.993

Stability

Convex hull

Zr2I4S4 (2ZrI2S2-1)
Heat of formation [eV/atom]	-1.00
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
I2S2Zr2 (2ISZr-1)	-1.38 eV/atom
ZrS2 (1ZrS2-3)	-1.28 eV/atom
IZr2S3 (1IZr2S3-1)	-1.27 eV/atom
Zr2S6 (2ZrS3-1)	-1.25 eV/atom
I4S4Zr4 (4ISZr-1)	-1.24 eV/atom
S2Zr3 (1S2Zr3-1)	-1.24 eV/atom
S2Zr2 (2SZr-1)	-1.15 eV/atom
S2Zr2 (2SZr-2)	-1.03 eV/atom
Zr2I4S4, (2ZrI2S2-1)	-1.00 eV/atom
S2Zr2 (2SZr-3)	-0.96 eV/atom
SI2Zr2 (1SI2Zr2-1)	-0.94 eV/atom
S2Zr2 (2SZr-4)	-0.93 eV/atom
S2Zr2 (2SZr-5)	-0.91 eV/atom
Zr2I4 (2ZrI2-1)	-0.91 eV/atom
Zr2I6 (2ZrI3-1)	-0.90 eV/atom
ZrI2 (1ZrI2-1)	-0.88 eV/atom
Zr2I6 (2ZrI3-2)	-0.86 eV/atom
ZrI2 (1ZrI2-2)	-0.77 eV/atom
Zr2S10 (2ZrS5-1)	-0.70 eV/atom
I2Zr2 (2IZr-1)	-0.54 eV/atom
ZrI2 (1ZrI2-3)	-0.42 eV/atom
I2Zr2 (2IZr-2)	-0.39 eV/atom
I2Zr2 (2IZr-3)	-0.09 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
I12Zr4	-0.99 eV/atom
I16Zr4	-0.93 eV/atom
I8Zr4	-0.91 eV/atom
I4	0.00 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	25.48	10.24	0.18
yy	10.85	35.05	0.13
xy	0.00	-0.00	24.08

Stiffness tensor eigenvalues
Eigenvalue 0	18.69 N/m
Eigenvalue 1	24.08 N/m
Eigenvalue 2	41.84 N/m

Electronic bands

Band structure and DOS

Key values [eV]
Band gap (PBE)	1.386
Direct band gap (PBE)	1.398
Valence band maximum wrt. vacuum (PBE)	-6.003
Conduction band minimum wrt. vacuum (PBE)	-4.617

Electronic band structure (HSE06@PBE)

Key values [eV]
Band gap (HSE06)	2.514
Direct band gap (HSE06)	2.514
Valence band maximum wrt. vacuum (HSE06)	-6.564
Conduction band minimum wrt. vacuum (HSE06)	-4.050

Electronic properties

Born charges

ZIij	ux	uy	uz
Px	-1.26	0.79	-0.14
Py	0.62	-1.23	0.37
Pz	-0.00	0.07	-0.18

ZIij	ux	uy	uz
Px	-1.27	-0.79	-0.14
Py	-0.62	-1.23	-0.37
Pz	-0.00	-0.07	-0.18

ZSij	ux	uy	uz
Px	-0.05	-0.00	-0.06
Py	-0.00	-1.21	-0.00
Pz	0.04	-0.00	-0.19

ZSij	ux	uy	uz
Px	-0.70	0.00	-0.16
Py	0.00	-1.13	0.00
Pz	-0.14	0.00	-0.01

ZZrij	ux	uy	uz
Px	3.28	-0.00	0.50
Py	-0.00	4.81	-0.00
Pz	0.10	-0.00	0.55

ZIij	ux	uy	uz
Px	-1.26	0.79	-0.14
Py	0.62	-1.23	0.37
Pz	-0.00	0.07	-0.18

ZIij	ux	uy	uz
Px	-1.27	-0.79	-0.14
Py	-0.62	-1.23	-0.37
Pz	-0.00	-0.07	-0.18

ZSij	ux	uy	uz
Px	-0.05	-0.00	-0.06
Py	-0.00	-1.21	-0.00
Pz	0.04	-0.00	-0.19

ZSij	ux	uy	uz
Px	-0.70	0.00	-0.16
Py	0.00	-1.13	0.00
Pz	-0.14	0.00	-0.01

ZZrij	ux	uy	uz
Px	3.28	-0.00	0.50
Py	-0.00	4.81	0.00
Pz	0.10	-0.00	0.55

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	I	-0.49
1	I	-0.49
2	I	-0.49
3	I	-0.49
4	S	-0.45
5	S	-0.45
6	S	-0.45
7	S	-0.45
8	Zr	1.89
9	Zr	1.89

Optical properties

Optical polarizability

Properties
Interband polarizability (x) [Å]	2.481
Interband polarizability (y) [Å]	2.784
Interband polarizability (z) [Å]	0.406

Infrared polarizability

Static polarizability [Å]
Phonons only (x)	1.22
Phonons only (y)	1.68
Phonons only (z)	0.02
Total (phonons + electrons) (x)	3.70
Total (phonons + electrons) (y)	4.47
Total (phonons + electrons) (z)	0.42

Miscellaneous

Miscellaneous details
Unique ID	2ZrI2S2-1
Number of atoms	10
Number of species	3
Formula	Zr2I4S4
Reduced formula	ZrI2S2
Stoichiometry	AB2C2
Unit cell area [Å2]	46.160
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB2C2/ZrI2S2/Zr2I4S4-da9ec26f3f73
Old uid	Zr2I4S4-3a3abc812795
Space group (bulk in AA-stacking)	C2/m
Space group number (bulk in AA-stacking)	12
Point group	2/m
Inversion symmetry	Yes
Layer group number	18
Layer group	c2/m11
2D Bravais type	Centered rectangular (oc)
Thickness [Å]	3.993
Structure origin	Wang23
Band gap (PBE) [eV]	1.386
Direct band gap (PBE) [eV]	1.398
gap_dir_nosoc	1.513
Vacuum level [eV]	3.354
Fermi level wrt. vacuum (PBE) [eV]	-5.310
Valence band maximum wrt. vacuum (PBE) [eV]	-6.003
Conduction band minimum wrt. vacuum (PBE) [eV]	-4.617

Miscellaneous details
minhessianeig	-0.000
Dynamically stable	Yes
Band gap (HSE06) [eV]	2.514
Direct band gap (HSE06) [eV]	2.514
Fermi level wrt. vacuum (HSE) [eV]	-5.307
Valence band maximum wrt. vacuum (HSE06) [eV]	-6.564
Conduction band minimum wrt. vacuum (HSE06) [eV]	-4.050
Interband polarizability (x) [Å]	2.481
Interband polarizability (y) [Å]	2.784
Interband polarizability (z) [Å]	0.406
Static polarizability (phonons) (x) [Å]	1.224
Static polarizability (phonons + electrons) (x) [Å]	3.705
Static polarizability (phonons) (y) [Å]	1.683
Static polarizability (phonons + electrons) (y) [Å]	4.467
Static polarizability (phonons) (z) [Å]	0.016
Static polarizability (phonons + electrons) (z) [Å]	0.421
Energy [eV]	-47.046
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]	-1.001