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Structure info
Layer group p2_111
Layer group number 9
Structure origin Lyngby22_LDP
Stability
Energy above convex hull [eV/atom] 0.031
Heat of formation [eV/atom] -0.132
Dynamically stable Yes
Basic properties
Magnetic No
Band gap (PBE) [eV] 2.156
Band gap (HSE06) [eV] 3.097
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 5.152 0.000 0.000 Yes
2 0.000 9.046 0.000 Yes
3 0.000 0.000 32.761 No
Lengths [Å] 5.152 9.046 32.761
Angles [°] 90.000 90.000 89.995

Symmetries
2D Bravais type Rectangular (op)
Layer group number 9
Layer group p2_111
Space group number (bulk in AA-stacking) 4
Space group (bulk in AA-stacking) P2_1
Point group 2
Inversion symmetry No
Structure data
Formula P4S6
Stoichiometry A2B3
Number of atoms 10
Unit cell area [Å2] 46.602
Thickness [Å] 3.241

P4S6 (2P2S3-2)
Heat of formation [eV/atom] -0.13
Energy above convex hull [eV/atom] 0.03
Monolayers from C2DB
P4S6 (2P2S3-1) -0.14 eV/atom
P4S6, (2P2S3-2) -0.13 eV/atom
P4S6 (2P2S3-3) -0.13 eV/atom
P8S12 (4P2S3-1) -0.12 eV/atom
P4S8 (4PS2-1) -0.11 eV/atom
P2S5 (1P2S5-1) -0.11 eV/atom
P4S6 (2P2S3-4) -0.07 eV/atom
P4S8 (4PS2-2) -0.02 eV/atom
PS2 (1PS2-1) -0.01 eV/atom
P4S10 (2P2S5-1) -0.01 eV/atom
P4 (4P-1) 0.04 eV/atom
P2 (2P-1) 0.04 eV/atom
PS2 (1PS2-2) 0.07 eV/atom
P2S3 (1P2S3-1) 0.08 eV/atom
P4S14 (2P2S7-1) 0.16 eV/atom
PS2 (1PS2-3) 0.37 eV/atom
S2 (2S-1) 0.45 eV/atom
S2 (2S-2) 0.62 eV/atom
Bulk crystals from OQMD123
P16S28 -0.17 eV/atom
P8S10 -0.16 eV/atom
P8S20 -0.16 eV/atom
P16S12 -0.14 eV/atom
P8S28 -0.12 eV/atom
P42 0.00 eV/atom
S48 0.00 eV/atom

A2B3/2P2S3/2/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.01

DVB [eV] xx yy xy
Γ -0.74 -2.71 0.00
Y -0.34 -2.26 -0.00
H -2.45 -1.05 0.01
C -2.45 -1.05 0.01
H1 -2.45 -1.05 0.01
X -2.36 -1.38 -0.00
kVBM -0.74 -2.71 0.00
xx yy xy
Band gap [eV] 1.55 3.15 -0.00
DCB [eV] xx yy xy
Γ 0.81 0.45 -0.00
Y 1.11 0.45 -0.00
H -1.69 -1.54 0.00
C -1.69 -1.54 0.00
H1 -1.69 -1.54 0.00
X -4.42 0.60 -0.01
kCBM 0.81 0.45 -0.00

Cij (N/m) xx yy xy
xx 24.35 1.87 -0.01
yy 2.15 11.91 -0.01
xy -0.00 -0.00 12.30
Stiffness tensor eigenvalues
Eigenvalue 0 11.59 N/m
Eigenvalue 1 12.30 N/m
Eigenvalue 2 24.67 N/m

cij [e/Å] xx yy xy
x -0.01 0.01 -0.00
y 0.00 -0.00 0.01
z 0.00 0.00 -0.00
cijclamped [e/Å] xx yy xy
x -0.04 0.00 -0.00
y -0.00 -0.00 0.04
z 0.00 -0.00 0.01

Key values [eV]
Band gap (PBE) 2.156
Direct band gap (PBE) 2.156
Valence band maximum wrt. vacuum (PBE) -5.925
Conduction band minimum wrt. vacuum (PBE) -3.769
DOS BZ

Key values [eV]
Band gap (HSE06) 3.097
Direct band gap (HSE06) 3.097
Valence band maximum wrt. vacuum (HSE06) -6.463
Conduction band minimum wrt. vacuum (HSE06) -3.366

VBM
Property (VBM) Value
Min eff. mass 0.70 m0
Max eff. mass 0.80 m0
DOS eff. mass 0.75 m0
Crystal coordinates [0.000, 0.007]
Warping parameter -0.001
Barrier height > 22.2 meV
Distance to barrier > 0.0121 Å-1
CBM
Property (CBM) Value
Min eff. mass 0.72 m0
Max eff. mass 2.70 m0
DOS eff. mass 1.39 m0
Crystal coordinates [0.000, -0.008]
Warping parameter 0.000
Barrier height > 6.0 meV
Distance to barrier > 0.0121 Å-1

ZPij ux uy uz
Px 1.95 -0.50 -0.58
Py -1.01 2.09 -1.43
Pz 0.03 -0.14 0.22
ZPij ux uy uz
Px 1.91 0.36 -1.50
Py 0.38 1.65 1.06
Pz -0.10 0.11 0.21
ZPij ux uy uz
Px 1.95 0.50 0.58
Py 1.01 2.09 -1.43
Pz -0.03 -0.14 0.22
ZSij ux uy uz
Px -1.52 -0.98 0.37
Py -0.53 -1.08 -0.17
Pz -0.04 -0.00 -0.09
ZSij ux uy uz
Px -0.48 0.12 -0.28
Py 0.49 -2.34 -0.48
Pz 0.06 -0.00 -0.13
ZSij ux uy uz
Px -1.87 0.33 -1.06
Py 0.48 -0.33 1.02
Pz -0.09 0.03 -0.21
ZPij ux uy uz
Px 1.91 -0.36 1.51
Py -0.38 1.65 1.06
Pz 0.10 0.11 0.21
ZSij ux uy uz
Px -1.52 0.98 -0.37
Py 0.53 -1.07 -0.17
Pz 0.04 -0.00 -0.09
ZSij ux uy uz
Px -1.87 -0.33 1.06
Py -0.48 -0.32 1.02
Pz 0.09 0.03 -0.21
ZSij ux uy uz
Px -0.48 -0.12 0.28
Py -0.49 -2.34 -0.48
Pz -0.06 -0.00 -0.13

Atom No. Chemical symbol Charges [|e|]
0 P 0.80
1 S -0.53
2 P 0.78
3 P 0.78
4 P 0.80
5 S -0.52
6 S -0.52
7 S -0.53
8 S -0.53
9 S -0.53

Miscellaneous details
Unique ID 2P2S3-2
Number of atoms 10
Number of species 2
Formula P4S6
Reduced formula P2S3
Stoichiometry A2B3
Unit cell area [Å2] 46.602
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_LDP/A2B3/P2S3/P4S6-76c25586e164
Old uid P4S6-fcf958b64ed6
Space group (bulk in AA-stacking) P2_1
Space group number (bulk in AA-stacking) 4
Point group 2
Inversion symmetry No
Layer group number 9
Layer group p2_111
2D Bravais type Rectangular (op)
Thickness [Å] 3.241
Structure origin Lyngby22_LDP
Band gap (PBE) [eV] 2.156
Direct band gap (PBE) [eV] 2.156
Miscellaneous details
gap_dir_nosoc 2.158
Vacuum level [eV] 1.376
Fermi level wrt. vacuum (PBE) [eV] -4.847
Valence band maximum wrt. vacuum (PBE) [eV] -5.925
Conduction band minimum wrt. vacuum (PBE) [eV] -3.769
minhessianeig -0.006
Dynamically stable Yes
Band gap (HSE06) [eV] 3.097
Direct band gap (HSE06) [eV] 3.097
Fermi level wrt. vacuum (HSE) [eV] -4.914
Valence band maximum wrt. vacuum (HSE06) [eV] -6.463
Conduction band minimum wrt. vacuum (HSE06) [eV] -3.366
Energy [eV] -47.250
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] 0.031
Heat of formation [eV/atom] -0.132
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