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Structure info
Layer group p-3m1
Layer group number 72
Structure origin exfoliated02-21
COD id of parent bulk structure COD 1533384
Stability
Energy above convex hull [eV/atom] 0.040
Heat of formation [eV/atom] 0.040
Dynamically stable Yes
Basic properties
Magnetic No
Band gap [eV] 1.929
Band gap (HSE06) [eV] 2.734
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 3.285 0.000 0.000 Yes
2 -1.642 2.845 0.000 Yes
3 0.000 0.000 31.150 No
Lengths [Å] 3.285 3.285 31.150
Angles [°] 90.000 90.000 120.000

Symmetries
2D Bravais type Hexagonal (hp)
Layer group number 72
Layer group p-3m1
Space group number (bulk in AA-stacking) 164
Space group (bulk in AA-stacking) P-3m1
Point group -3m
Inversion symmetry Yes
Structure data
Formula P2
Stoichiometry A
Number of atoms 2
Unit cell area [Å2] 9.345
Thickness [Å] 1.243

P2 (2P-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/2P/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

DVB [eV] xx yy xy
Γ -6.85 -6.91 0.01
M 1.11 3.01 -1.81
K 0.71 0.67 -0.00
kVBM -0.18 2.49 0.32
xx yy xy
Band gap [eV] 1.68 -8.50 -6.88
DCB [eV] xx yy xy
Γ -12.03 -14.39 0.00
M 1.18 -7.82 7.85
K 3.15 3.11 -0.00
kCBM 1.51 -6.01 -6.56

Cij (N/m) xx yy xy
xx 77.37 7.95 0.09
yy 7.95 77.32 0.09
xy 0.00 0.00 68.81
Stiffness tensor eigenvalues
Eigenvalue 0 68.81 N/m
Eigenvalue 1 69.40 N/m
Eigenvalue 2 85.29 N/m

DOS BZ

Details
Band gap (HSE06) [eV] 2.734
Direct band gap (HSE06) [eV] 2.988
Valence band maximum wrt. vacuum level (HSE06) [eV] -5.153
Conduction band minimum vs. vacuum (HSE06) [eV] -2.419

VBM
Property (VBM) Value
Min eff. mass 0.84 m0
Max eff. mass 3.53 m0
DOS eff. mass 1.72 m0
Crystal coordinates [0.159, 0.159]
Warping parameter -0.000
Barrier height > 17.5 meV
Distance to barrier > 0.022 Å-1
CBM
Property (CBM) Value
Min eff. mass 0.14 m0
Max eff. mass 0.93 m0
DOS eff. mass 0.35 m0
Crystal coordinates [0.353, 0.000]
Warping parameter 0.000
Barrier height > 43.8 meV
Distance to barrier > 0.022 Å-1

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

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

A/2P/1/rpa-pol-x.png A/2P/1/rpa-pol-z.png
A/2P/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 3.644
Interband polarizability (y) [Å] 3.644
Interband polarizability (z) [Å] 0.280

A/2P/1/ir-pol-x.png A/2P/1/ir-pol-z.png
A/2P/1/ir-pol-y.png
Static polarizability [Å]
Phonons only (x) 0.00
Phonons only (y) 0.00
Phonons only (z) 0.00
Total (phonons + electrons) (x) 3.64
Total (phonons + electrons) (y) 3.64
Total (phonons + electrons) (z) 0.28

Miscellaneous details
Unique ID 2P-1
Number of atoms 2
Number of species 1
Formula P2
Reduced formula P
Stoichiometry A
Unit cell area [Å2] 9.345
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/ICSD-COD/1el/P2
Old uid P2-6d3f01e27e31
Space group (bulk in AA-stacking) P-3m1
Space group number (bulk in AA-stacking) 164
Point group -3m
Inversion symmetry Yes
Layer group number 72
Layer group p-3m1
2D Bravais type Hexagonal (hp)
Thickness [Å] 1.243
Structure origin exfoliated02-21
Band gap [eV] 1.929
gap_dir 2.108
gap_dir_nosoc 2.108
Vacuum level [eV] 1.496
Fermi level [eV] -3.710
minhessianeig -0.000
Miscellaneous details
Dynamically stable Yes
Band gap (HSE06) [eV] 2.734
Direct band gap (HSE06) [eV] 2.988
Valence band maximum wrt. vacuum level (HSE06) [eV] -5.153
Conduction band minimum vs. vacuum (HSE06) [eV] -2.419
Interband polarizability (x) [Å] 3.644
Interband polarizability (y) [Å] 3.644
Interband polarizability (z) [Å] 0.280
Static polarizability (phonons) (x) [Å] 0.000
Static polarizability (phonons + electrons) (x) [Å] 3.644
Static polarizability (phonons) (y) [Å] 0.000
Static polarizability (phonons + electrons) (y) [Å] 3.644
Static polarizability (phonons) (z) [Å] 0.000
Static polarizability (phonons + electrons) (z) [Å] 0.280
Energy [eV] -10.649
COD id of parent bulk structure COD 1533384
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] 0.040
Heat of formation [eV/atom] 0.040