Overview: P₂

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 (PBE) [eV]	1.929
Band gap (HSE06) [eV]	2.734

Repeat: 1234   Download: 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

Crystal structure

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

Stability

Convex hull

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

Phonons

Minimum eigenvalue of Hessian [eV/Ų]

-0.00

Linear deformations

Deformation potentials

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

Stiffness tensor

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

Electronic bands

Band structure and DOS

Key values [eV]
Band gap (PBE)	1.929
Direct band gap (PBE)	2.108
Valence band maximum wrt. vacuum (PBE)	-6.171
Conduction band minimum wrt. vacuum (PBE)	-4.242

Electronic band structure (HSE06@PBE)

Key values [eV]
Band gap (HSE06)	2.734
Direct band gap (HSE06)	2.988
Valence band maximum wrt. vacuum (HSE06)	-6.649
Conduction band minimum wrt. vacuum (HSE06)	-3.915

Effective masses

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

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

Electronic properties

Born charges

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

Bader charges

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

Optical properties

Optical polarizability

Properties
Interband polarizability (x) [Å]	3.644
Interband polarizability (y) [Å]	3.644
Interband polarizability (z) [Å]	0.280

Infrared polarizability

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

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 (PBE) [eV]	1.929
Direct band gap (PBE) [eV]	2.108
gap_dir_nosoc	2.108
Vacuum level [eV]	1.496
Fermi level wrt. vacuum (PBE) [eV]	-5.206
Valence band maximum wrt. vacuum (PBE) [eV]	-6.171
Conduction band minimum wrt. vacuum (PBE) [eV]	-4.242

Miscellaneous details
minhessianeig	-0.000
Dynamically stable	Yes
Band gap (HSE06) [eV]	2.734
Direct band gap (HSE06) [eV]	2.988
Fermi level wrt. vacuum (HSE) [eV]	-5.282
Valence band maximum wrt. vacuum (HSE06) [eV]	-6.649
Conduction band minimum wrt. vacuum (HSE06) [eV]	-3.915
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