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 |
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 |
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 |
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 |
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 |
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 |