Atoms: BP

Structure info
Layer group	p-6m2
Layer group number	78
Structure origin	original03-18

Stability
Energy above convex hull [eV/atom]	0.382
Heat of formation [eV/atom]	-0.029
Dynamically stable	Yes

Basic properties
Magnetic state	NM
Band gap [eV]	0.898
Band gap (HSE06) [eV]	1.362
Band gap (G₀W₀) [eV]	1.802

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	3.216	0.000	0.000	Yes
2	-1.608	2.785	0.000	Yes
3	0.000	0.000	15.000	No

Lengths [Å]	3.216	3.216	15.000
Angles [°]	90.000	90.000	120.000

Convex hull

BP (1BP-1)
Heat of formation [eV/atom]	-0.03
Energy above convex hull [eV/atom]	0.38

Monolayers from C2DB
BP, (1BP-1)	-0.03 eV/atom
P4, (4P-1)	0.04 eV/atom
P2, (2P-1)	0.04 eV/atom
B2, (2B-1)	1.18 eV/atom
B2, (2B-2)	1.28 eV/atom

Bulk crystals from OQMD123
BP	-0.41 eV/atom
B12P2	-0.29 eV/atom
B12	0.00 eV/atom
P42	0.00 eV/atom

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	145.87	39.53	-0.00
yy	39.52	145.85	-0.00
xy	0.00	0.00	106.37

Stiffness tensor eigenvalues
Eigenvalue 0	106.34 N/m
Eigenvalue 1	106.37 N/m
Eigenvalue 2	185.39 N/m

Phonons

Property	Value
Minimum eigenvalue of Hessian [eV/Ų]	-0.00

Deformation potentials

DVB (eV)	xx	yy	xy
Γ	-3.35	-3.19	0.03
M	-2.38	1.54	-3.37
K	-2.51	-2.50	0.02
kVBM	-2.51	-2.50	0.02

	xx	yy	xy
Band Gap	1.54	1.54	-0.00

DCB (eV)	xx	yy	xy
Γ	0.52	0.51	0.01
M	-2.24	-0.30	-1.66
K	-0.97	-0.97	0.02
kCBM	-0.97	-0.97	0.02

Band structure and DOS

Effective masses

Property (VBM)	Value
Min eff. mass	0.18 m0
Max eff. mass	0.18 m0
DOS eff. mass	0.18 m0
Crystal coordinates	[0.333, 0.333]
Warping parameter	-0.000
Barrier height	> 261.0 meV
Distance to barrier	> 0.0224 Å-1

Property (CBM)	Value
Min eff. mass	0.19 m0
Max eff. mass	0.19 m0
DOS eff. mass	0.19 m0
Crystal coordinates	[0.333, 0.333]
Warping parameter	0.000
Barrier height	> 223.2 meV
Distance to barrier	> 0.0224 Å-1

Electronic band structure (HSE06@PBE)

Property	Value
KVP: Band gap (HSE06) [eV]	1.36
KVP: Direct band gap (HSE06) [eV]	1.36
Valence band maximum wrt. vacuum level (HSE06)	-5.36 eV
Conduction band minimum wrt. vacuum level (HSE06)	-4.00 eV

Electronic band structure (G₀W₀@PBE)

Property	Value
Band gap (G₀W₀) [eV]	1.80
Direct band gap (G₀W₀) [eV]	1.80
Valence band maximum wrt. vacuum level (G₀W₀)	-5.86 eV
Conduction band minimum wrt. vacuum level (G₀W₀)	-4.06 eV

Born charges

ZBij	ux	uy	uz
Px	1.57	0.00	-0.00
Py	0.00	1.57	0.00
Pz	0.00	-0.00	-0.02

ZPij	ux	uy	uz
Px	-1.57	-0.00	-0.00
Py	-0.00	-1.57	0.00
Pz	0.00	0.00	0.02

Second harmonic generation

Element	Relations
yyy	yyy=-xxy=-yxx=-xyx
Others	0=xxx=xxz=xyy=xyz=xzx=xzy=xzz=yxy=yxz=yyx=yyz=yzx= yzy=yzz=zxx=zxy=zxz=zyx=zyy=zyz=zzx=zzy=zzz

Optical polarizability

Properties
Static interband polarizability at (x) [Å]	4.832
Static interband polarizability at (y) [Å]	4.832
Static interband polarizability at (z) [Å]	0.196
Plasma frequency (x) [Å0.5]	0.000
Plasma frequency (y) [Å0.5]	0.000

Infrared polarizability

Static polarizability	[Å]
Phonons only (x)	0.15
Phonons only (y)	0.15
Phonons only (z)	0.00
Total (phonons + electrons) (x)	4.98
Total (phonons + electrons) (y)	4.98
Total (phonons + electrons) (z)	0.20

Raman spectrum

Mode	Frequency (1/cm)	Degeneracy
Mode 1	0.	3
Mode 2	272.	1
Mode 3	988.4	2

Optical absorption (BSE and RPA)

Property	Value
The exciton binding energy from the Bethe–Salpeter equation (BSE) [eV].	0.49

Bader charges

#	Chemical symbol	Charges [|e|]
0	B	0.61
1	P	-0.61

Piezoelectric tensor

cij (e/Ådim-1)	xx	yy	xy
x	-0.00	-0.00	0.17
y	0.17	-0.17	-0.00
z	-0.00	-0.00	0.00

cclampedij (e/Ådim-1)	xx	yy	xy
x	-0.00	-0.00	0.25
y	0.25	-0.25	-0.00
z	-0.00	0.00	0.00

Shift current

Element	Relations
yyy	yyy=-xyx=-yxx=-xxy
Others	0=xxx=xxz=xyy=xyz=xzx=xzy=xzz=yxy=yxz=yyx=yyz=yzx= yzy=yzz=zxx=zxy=zxz=zyx=zyy=zyz=zzx=zzy=zzz

Miscellaneous

Miscellaneous details
Unique ID	1BP-1
Number of atoms	2
Number of species	2
Formula	BP
Reduced formula	BP
Stoichiometry	AB
Unit cell area [Å2]	8.956
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB/BP/BP-0a5e44762c75
Old uid	BP-0a5e44762c75
Inversion symmetry	No
Layer group	p-6m2
Layer group number	78
Structure origin	original03-18
Band gap [eV]	0.898
gap_dir	0.898
gap_dir_nosoc	0.898
Vacuum level [eV]	2.276
Fermi level [eV]	-2.402
minhessianeig	-0.000
Dynamically stable	Yes
Band gap (HSE06) [eV]	1.362
gap_dir_hse	1.362
vbm_hse	-3.082
cbm_hse	-1.720

Miscellaneous details
Band gap (G₀W₀) [eV]	1.802
gap_dir_gw	1.802
vbm_gw	-3.581
cbm_gw	-1.779
E_B	0.494
Static interband polarizability at (x) [Å]	4.832
Static interband polarizability at (y) [Å]	4.832
Static interband polarizability at (z) [Å]	0.196
Static polarizability (phonons) (x) [Å]	0.146
Static polarizability (phonons + electrons) (x) [Å]	4.977
Static polarizability (phonons) (y) [Å]	0.147
Static polarizability (phonons + electrons) (y) [Å]	4.978
Static polarizability (phonons) (z) [Å]	0.000
Static polarizability (phonons + electrons) (z) [Å]	0.196
Plasma frequency (x) [Å0.5]	0.000
Plasma frequency (y) [Å0.5]	0.000
Energy [eV]	-12.128
Magnetic state	NM
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]	0.382
Heat of formation [eV/atom]	-0.029