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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
Out-of-plane dipole [e Å/unit cell] -0.000
Band gap (PBE) [eV] 1.386
Band gap (HSE) [eV] 2.514
  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

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

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
Zr2I2S2 (2ISZr-1) -1.38 eV/atom
ZrS2 (1ZrS2-3) -1.28 eV/atom
Zr2IS3 (1IZr2S3-1) -1.27 eV/atom
Zr2S6 (2ZrS3-1) -1.25 eV/atom
Zr4I4S4 (4ISZr-1) -1.24 eV/atom
Zr3S2 (1S2Zr3-1) -1.24 eV/atom
Zr2S2 (2SZr-1) -1.15 eV/atom
Zr2S2 (2SZr-2) -1.03 eV/atom
Zr2I4S4, (2ZrI2S2-1) -1.00 eV/atom
Zr2S2 (2SZr-3) -0.96 eV/atom
Zr2I2S (1SI2Zr2-1) -0.94 eV/atom
Zr2S2 (2SZr-4) -0.93 eV/atom
Zr2S2 (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
Zr2I2 (2IZr-1) -0.54 eV/atom
ZrI2 (1ZrI2-3) -0.42 eV/atom
Zr2I2 (2IZr-2) -0.39 eV/atom
Zr2I2 (2IZr-3) -0.09 eV/atom
S2 (2S-1) 0.45 eV/atom
S2 (2S-2) 0.62 eV/atom
Bulk crystals from OQMD123
ZrS2 -1.58 eV/atom
ZrS -1.41 eV/atom
Zr2S6 -1.25 eV/atom
Zr6S4 -1.22 eV/atom
Zr4I12 -0.99 eV/atom
Zr4I16 -0.93 eV/atom
Zr4I8 -0.91 eV/atom
I4 0.00 eV/atom
S48 0.00 eV/atom
Zr2 0.00 eV/atom

materials/AB2C2/2ZrI2S2/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

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

Properties [eV]
Band gap 1.386
Direct band gap 1.398
VBM wrt. vacuum -6.003
CBM wrt. vacuum -4.617
Vacuum level shift -0.000
DOS BZ

Properties [eV]
Band gap 2.514
Direct band gap 2.514
VBM wrt. vacuum -6.564
CBM wrt. vacuum -4.050

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

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

materials/AB2C2/2ZrI2S2/1/rpa-pol-x.png materials/AB2C2/2ZrI2S2/1/rpa-pol-z.png
materials/AB2C2/2ZrI2S2/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 2.481
Interband polarizability (y) [Å] 2.784
Interband polarizability (z) [Å] 0.406

materials/AB2C2/2ZrI2S2/1/ir-pol-x.png materials/AB2C2/2ZrI2S2/1/ir-pol-z.png
materials/AB2C2/2ZrI2S2/1/ir-pol-y.png
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 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 [eV] 1.386
Direct band gap [eV] 1.398
gap_dir_nosoc 1.513
Vacuum level [eV] 3.354
Fermi level wrt. vacuum [eV] -5.310
VBM wrt. vacuum [eV] -6.003
CBM wrt. vacuum [eV] -4.617
Vacuum level shift [eV] -0.000
Miscellaneous details
Out-of-plane dipole [e Å/unit cell] -0.000
minhessianeig -0.000
Dynamically stable Yes
Band gap [eV] 2.514
Direct band gap [eV] 2.514
Fermi level wrt. vacuum [eV] -5.307
VBM wrt. vacuum [eV] -6.564
CBM wrt. vacuum [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
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