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Structure info
Layer group pb2_1a
Layer group number 33
Structure origin Lyngby22_LDP
Stability
Energy above convex hull [eV/atom] 0.037
Heat of formation [eV/atom] -0.421
Dynamically stable Yes
Basic properties
Magnetic No
Band gap (PBE) [eV] 1.737
Band gap (HSE06) [eV] 2.426
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 6.009 -0.000 0.000 Yes
2 -0.000 5.952 0.000 Yes
3 0.000 -0.000 32.370 No
Lengths [Å] 6.009 5.952 32.370
Angles [°] 90.000 90.000 90.000

Symmetries
2D Bravais type Rectangular (op)
Layer group number 33
Layer group pb2_1a
Space group number (bulk in AA-stacking) 29
Space group (bulk in AA-stacking) Pca2_1
Point group mm2
Inversion symmetry No
Structure data
Formula Sn4S4
Stoichiometry AB
Number of atoms 8
Unit cell area [Å2] 35.765
Thickness [Å] 2.836

S4Sn4 (4SSn-1)
Heat of formation [eV/atom] -0.42
Energy above convex hull [eV/atom] 0.04
Monolayers from C2DB
S4Sn4, (4SSn-1) -0.42 eV/atom
S2Sn2 (2SSn-1) -0.41 eV/atom
SnS2 (1SnS2-1) -0.40 eV/atom
S2Sn2 (2SSn-2) -0.40 eV/atom
Sn7S12 (1Sn7S12-1) -0.38 eV/atom
Sn9S12 (3Sn3S4-1) -0.37 eV/atom
Sn8S12 (4Sn2S3-1) -0.36 eV/atom
SSn (1SSn-1) -0.34 eV/atom
SnS2 (1SnS2-2) -0.32 eV/atom
SnS2 (1SnS2-3) -0.12 eV/atom
Sn2S4 (2SnS2-1) -0.10 eV/atom
S2Sn2 (2SSn-3) -0.10 eV/atom
Sn2S6 (2SnS3-1) -0.08 eV/atom
S2Sn2 (2SSn-4) -0.02 eV/atom
Sn4 (4Sn-1) 0.26 eV/atom
Sn2 (2Sn-1) 0.44 eV/atom
S2 (2S-1) 0.45 eV/atom
S2 (2S-2) 0.62 eV/atom
Bulk crystals from OQMD123
S4Sn4 -0.46 eV/atom
S2Sn -0.40 eV/atom
S48 0.00 eV/atom
Sn2 0.00 eV/atom

AB/4SSn/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

DVB [eV] xx yy xy
Γ -2.59 -2.84 -0.00
X -4.22 -2.26 0.00
S -5.34 -4.17 -0.56
Y -2.71 -4.52 -0.00
kVBM -2.59 -2.84 -0.00
xx yy xy
Band gap [eV] 2.93 1.97 -2.92
DCB [eV] xx yy xy
Γ 0.20 1.98 0.00
X -3.74 2.77 -0.00
S -0.02 -2.21 -0.93
Y -1.25 -1.51 0.00
kCBM 0.34 -0.87 -2.92

Cij (N/m) xx yy xy
xx 20.55 -1.88 0.03
yy 1.74 32.33 0.03
xy -0.00 0.00 13.65
Stiffness tensor eigenvalues
Eigenvalue 0 13.65 N/m
Eigenvalue 1 20.83 N/m
Eigenvalue 2 32.05 N/m

cij [e/Å] xx yy xy
x 0.00 0.00 0.24
y -0.01 1.01 -0.00
z 0.00 -0.00 -0.00
cijclamped [e/Å] xx yy xy
x 0.00 -0.00 0.11
y 0.12 -0.33 -0.00
z -0.00 -0.00 0.00

Key values [eV]
Band gap (PBE) 1.737
Direct band gap (PBE) 1.866
Valence band maximum wrt. vacuum (PBE) -4.864
Conduction band minimum wrt. vacuum (PBE) -3.127
DOS BZ

Key values [eV]
Band gap (HSE06) 2.426
Direct band gap (HSE06) 2.505
Valence band maximum wrt. vacuum (HSE06) -5.330
Conduction band minimum wrt. vacuum (HSE06) -2.904

VBM
Property (VBM) Value
Min eff. mass 0.86 m0
Max eff. mass 175.19 m0
DOS eff. mass 7.42 m0
Crystal coordinates [-0.002, -0.000]
Warping parameter -0.034
Barrier height > 9.8 meV
Distance to barrier > 0.0105 Å-1
CBM
Property (CBM) Value
Min eff. mass 0.18 m0
Max eff. mass 0.23 m0
DOS eff. mass 0.20 m0
Crystal coordinates [-0.403, -0.393]
Warping parameter 0.000
Barrier height > 61.7 meV
Distance to barrier > 0.0105 Å-1

ZSnij ux uy uz
Px 3.30 -0.05 0.39
Py 0.12 3.76 -0.28
Pz -0.04 0.02 0.34
ZSnij ux uy uz
Px 3.30 0.05 -0.39
Py -0.12 3.76 -0.28
Pz 0.04 0.02 0.34
ZSij ux uy uz
Px -3.30 0.21 -0.85
Py 0.32 -3.76 -0.61
Pz -0.07 -0.06 -0.34
ZSij ux uy uz
Px -3.30 -0.21 0.85
Py -0.32 -3.76 -0.61
Pz 0.07 -0.06 -0.34
ZSnij ux uy uz
Px 3.30 0.05 0.39
Py -0.12 3.76 0.28
Pz -0.04 -0.02 0.34
ZSnij ux uy uz
Px 3.30 -0.05 -0.39
Py 0.12 3.76 0.28
Pz 0.04 -0.02 0.34
ZSij ux uy uz
Px -3.30 -0.21 -0.85
Py -0.32 -3.76 0.61
Pz -0.07 0.06 -0.34
ZSij ux uy uz
Px -3.30 0.21 0.85
Py 0.32 -3.76 0.61
Pz 0.07 0.06 -0.34

Atom No. Chemical symbol Charges [|e|]
0 Sn 0.98
1 Sn 0.98
2 Sn 0.98
3 Sn 0.98
4 S -0.98
5 S -0.98
6 S -0.98
7 S -0.98

AB/4SSn/1/rpa-pol-x.png AB/4SSn/1/rpa-pol-z.png
AB/4SSn/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 4.375
Interband polarizability (y) [Å] 4.836
Interband polarizability (z) [Å] 0.401

AB/4SSn/1/ir-pol-x.png AB/4SSn/1/ir-pol-z.png
AB/4SSn/1/ir-pol-y.png
Static polarizability [Å]
Phonons only (x) 9.22
Phonons only (y) 17.65
Phonons only (z) 0.03
Total (phonons + electrons) (x) 13.59
Total (phonons + electrons) (y) 22.49
Total (phonons + electrons) (z) 0.43

Miscellaneous details
Unique ID 4SSn-1
Number of atoms 8
Number of species 2
Formula Sn4S4
Reduced formula SnS
Stoichiometry AB
Unit cell area [Å2] 35.765
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB/SSn/S4Sn4-47a8179e914e
Old uid S4Sn4-aedf8642b265
Space group (bulk in AA-stacking) Pca2_1
Space group number (bulk in AA-stacking) 29
Point group mm2
Inversion symmetry No
Layer group number 33
Layer group pb2_1a
2D Bravais type Rectangular (op)
Thickness [Å] 2.836
Structure origin Lyngby22_LDP
Band gap (PBE) [eV] 1.737
Direct band gap (PBE) [eV] 1.866
gap_dir_nosoc 1.902
Vacuum level [eV] 1.723
Fermi level wrt. vacuum (PBE) [eV] -3.995
Valence band maximum wrt. vacuum (PBE) [eV] -4.864
Conduction band minimum wrt. vacuum (PBE) [eV] -3.127
Miscellaneous details
minhessianeig -0.000
Dynamically stable Yes
Band gap (HSE06) [eV] 2.426
Direct band gap (HSE06) [eV] 2.505
Fermi level wrt. vacuum (HSE) [eV] -4.117
Valence band maximum wrt. vacuum (HSE06) [eV] -5.330
Conduction band minimum wrt. vacuum (HSE06) [eV] -2.904
Interband polarizability (x) [Å] 4.375
Interband polarizability (y) [Å] 4.836
Interband polarizability (z) [Å] 0.401
Static polarizability (phonons) (x) [Å] 9.218
Static polarizability (phonons + electrons) (x) [Å] 13.593
Static polarizability (phonons) (y) [Å] 17.655
Static polarizability (phonons + electrons) (y) [Å] 22.491
Static polarizability (phonons) (z) [Å] 0.026
Static polarizability (phonons + electrons) (z) [Å] 0.427
Energy [eV] -35.905
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] 0.037
Heat of formation [eV/atom] -0.421
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