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Structure info
Layer group pman
Layer group number 42
Structure origin original03-18
COD id of parent bulk structure COD 9012486
ICSD id of parent bulk structure ICSD 36434
Mono/few-layer report(s) 10.1038/nnano.2014.35
Stability
Energy above convex hull [eV/atom] 0.039
Heat of formation [eV/atom] 0.039
Dynamically stable Yes
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.903
Band gap (HSE06) [eV] 1.511
Band gap (G₀W₀) [eV] 2.025
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.631 0.000 0.000 Yes
2 0.000 3.306 0.000 Yes
3 0.000 0.000 17.110 No
Lengths [Å] 4.631 3.306 17.110
Angles [°] 90.000 90.000 90.000

Symmetries
2D Bravais type Rectangular (op)
Layer group number 42
Layer group pman
Space group number (bulk in AA-stacking) 53
Space group (bulk in AA-stacking) Pmna
Point group mmm
Inversion symmetry Yes
Structure data
Formula P4
Stoichiometry A
Number of atoms 4
Unit cell area [Å2] 15.312
Thickness [Å] 2.110

P4 (4P-1)
Heat of formation [eV/atom] 0.04
Energy above convex hull [eV/atom] 0.04
Monolayers from C2DB
P4, (4P-1) 0.04 eV/atom
P2 (2P-1) 0.04 eV/atom
Bulk crystals from OQMD123
P42 0.00 eV/atom

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

DVB [eV] xx yy xy
Γ -2.69 0.06 -0.00
X -7.80 1.41 -0.00
S -2.44 0.04 -1.44
Y -0.23 -2.79 -0.00
kVBM -2.69 0.06 -0.00
xx yy xy
Band gap [eV] 4.25 4.88 0.00
DCB [eV] xx yy xy
Γ 1.56 4.94 0.00
X -1.21 -12.64 -0.00
S -2.71 0.56 3.07
Y 1.34 3.66 -0.00
kCBM 1.56 4.94 0.00

Cij (N/m) xx yy xy
xx 23.59 17.00 -0.00
yy 16.92 101.96 0.00
xy 0.00 0.00 44.68
Stiffness tensor eigenvalues
Eigenvalue 0 20.08 N/m
Eigenvalue 1 44.68 N/m
Eigenvalue 2 105.47 N/m

Key values [eV]
Band gap (PBE) 0.903
Direct band gap (PBE) 0.903
Valence band maximum wrt. vacuum (PBE) -5.053
Conduction band minimum wrt. vacuum (PBE) -4.151
DOS BZ

Key values [eV]
Band gap (HSE06) 1.511
Direct band gap (HSE06) 1.511
Valence band maximum wrt. vacuum (HSE06) -5.400
Conduction band minimum wrt. vacuum (HSE06) -3.889

Key values [eV]
Band gap (G₀W₀) 2.025
Direct band gap (G₀W₀) 2.025
Valence band maximum wrt. vacuum (G₀W₀) -5.955
Conduction band minimum wrt. vacuum (G₀W₀) -3.930

VBM
Property (VBM) Value
Min eff. mass 0.13 m0
Max eff. mass 8.16 m0
DOS eff. mass 1.03 m0
Crystal coordinates [0.000, -0.029]
Warping parameter -0.000
Barrier height 0.4 meV
Distance to barrier 0.0063 Å-1
CBM
Property (CBM) Value
Min eff. mass 0.13 m0
Max eff. mass 1.24 m0
DOS eff. mass 0.41 m0
Crystal coordinates [-0.000, -0.000]
Warping parameter 0.005
Barrier height > 43.3 meV
Distance to barrier > 0.0189 Å-1

ZPij ux uy uz
Px -0.00 -0.00 -0.35
Py 0.00 0.00 -0.00
Pz -0.01 0.00 -0.00
ZPij ux uy uz
Px 0.00 0.00 0.35
Py -0.00 0.00 -0.00
Pz 0.01 0.00 0.00
ZPij ux uy uz
Px 0.00 0.00 -0.35
Py -0.00 0.00 0.00
Pz -0.01 -0.00 0.00
ZPij ux uy uz
Px -0.00 -0.00 0.35
Py 0.00 0.00 0.00
Pz 0.01 -0.00 -0.00

Atom No. Chemical symbol Charges [|e|]
0 P -0.00
1 P 0.00
2 P -0.00
3 P 0.00

A/4P/1/berry-phases0.png

A/4P/1/rpa-pol-x.png A/4P/1/rpa-pol-z.png
A/4P/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 6.055
Interband polarizability (y) [Å] 4.533
Interband polarizability (z) [Å] 0.343
Plasma frequency (x) [eV Å0.5] 0.000
Plasma frequency (y) [eV Å0.5] 0.000

A/4P/1/ir-pol-x.png A/4P/1/ir-pol-z.png
A/4P/1/ir-pol-y.png
Static polarizability [Å]
Phonons only (x) 0.23
Phonons only (y) 0.00
Phonons only (z) 0.00
Total (phonons + electrons) (x) 6.29
Total (phonons + electrons) (y) 4.53
Total (phonons + electrons) (z) 0.34

A/4P/1/absx.png
Exciton binding energy (BSE) [eV] 0.62
A/4P/1/absz.png

A/4P/1/Raman.png
Mode Frequency (1/cm) Degeneracy
Mode 1 0.4 3
Mode 2 128.4 1
Mode 3 187.7 1
Mode 4 225.3 1
Mode 5 350.9 1
Mode 6 426.6 1
Mode 7 433.4 1
Mode 8 437.7 1
Mode 9 465.2 1
Mode 10 468. 1

Miscellaneous details
Unique ID 4P-1
Number of atoms 4
Number of species 1
Formula P4
Reduced formula P
Stoichiometry A
Unit cell area [Å2] 15.312
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/A/P/P4-276f0a298324
Old uid P4-276f0a298324
Space group (bulk in AA-stacking) Pmna
Space group number (bulk in AA-stacking) 53
Point group mmm
Inversion symmetry Yes
Layer group number 42
Layer group pman
2D Bravais type Rectangular (op)
Thickness [Å] 2.110
Structure origin original03-18
Band gap (PBE) [eV] 0.903
Direct band gap (PBE) [eV] 0.903
gap_dir_nosoc 0.903
Vacuum level [eV] 3.233
Fermi level wrt. vacuum (PBE) [eV] -4.602
Valence band maximum wrt. vacuum (PBE) [eV] -5.053
Conduction band minimum wrt. vacuum (PBE) [eV] -4.151
minhessianeig -0.000
Dynamically stable Yes
Band gap (HSE06) [eV] 1.511
Direct band gap (HSE06) [eV] 1.511
Fermi level wrt. vacuum (HSE) [eV] -4.631
Miscellaneous details
Valence band maximum wrt. vacuum (HSE06) [eV] -5.400
Conduction band minimum wrt. vacuum (HSE06) [eV] -3.889
Band gap (G₀W₀) [eV] 2.025
Direct band gap (G₀W₀) [eV] 2.025
Fermi level wrt. vacuum (G₀W₀) [eV] -4.943
Valence band maximum wrt. vacuum (G₀W₀) [eV] -5.955
Conduction band minimum wrt. vacuum (G₀W₀) [eV] -3.930
E_B 0.624
Interband polarizability (x) [Å] 6.055
Interband polarizability (y) [Å] 4.533
Interband polarizability (z) [Å] 0.343
Static polarizability (phonons) (x) [Å] 0.232
Static polarizability (phonons + electrons) (x) [Å] 6.287
Static polarizability (phonons) (y) [Å] 0.000
Static polarizability (phonons + electrons) (y) [Å] 4.533
Static polarizability (phonons) (z) [Å] 0.000
Static polarizability (phonons + electrons) (z) [Å] 0.343
Plasma frequency (x) [eV Å0.5] 0.000
Plasma frequency (y) [eV Å0.5] 0.000
Energy [eV] -21.301
ICSD id of parent bulk structure ICSD 36434
COD id of parent bulk structure COD 9012486
Mono/few-layer report(s) 10.1038/nnano.2014.35
Magnetic No
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] 0.039
Heat of formation [eV/atom] 0.039
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