Atoms: InP

Structure info
Layer group	p3m1
Layer group number	69
Structure origin	original03-18

Stability
Energy above convex hull [eV/atom]	0.432
Heat of formation [eV/atom]	0.187
Dynamically stable	Yes

Basic properties
Magnetic state	NM
Band gap [eV]	1.099
Band gap (HSE06) [eV]	1.774
Band gap (G₀W₀) [eV]	2.300

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	4.215	0.000	0.000	Yes
2	-2.108	3.650	0.000	Yes
3	0.000	0.000	15.495	No

Lengths [Å]	4.215	4.215	15.495
Angles [°]	90.000	90.000	120.000

Convex hull

InP (1InP-1)
Heat of formation [eV/atom]	0.19
Energy above convex hull [eV/atom]	0.43

Monolayers from C2DB
P4, (4P-1)	0.04 eV/atom
P2, (2P-1)	0.04 eV/atom
InP, (1InP-1)	0.19 eV/atom

Bulk crystals from OQMD123
InP	-0.25 eV/atom
In2P6	-0.07 eV/atom
In	0.00 eV/atom
P42	0.00 eV/atom

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	47.49	20.14	0.01
yy	19.13	47.01	-0.00
xy	0.00	0.00	28.03

Stiffness tensor eigenvalues
Eigenvalue 0	27.62 N/m
Eigenvalue 1	28.03 N/m
Eigenvalue 2	66.88 N/m

Phonons

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

Deformation potentials

DVB (eV)	xx	yy	xy
Γ	-4.99	-4.83	-0.05
M	0.85	1.54	-0.69
K	0.30	0.29	-0.06
kVBM	0.30	0.29	-0.06

	xx	yy	xy
Band Gap	-11.96	-11.80	0.02

DCB (eV)	xx	yy	xy
Γ	-11.66	-11.51	-0.03
M	-0.50	-2.66	1.70
K	0.76	0.64	-0.05
kCBM	-11.66	-11.51	-0.03

Band structure and DOS

Effective masses

Property (VBM)	Value
Min eff. mass	0.80 m0
Max eff. mass	0.80 m0
DOS eff. mass	0.80 m0
Crystal coordinates	[0.333, 0.333]
Warping parameter	-0.000
Barrier height	> 45.8 meV
Distance to barrier	> 0.0171 Å-1

Property (CBM)	Value
Min eff. mass	0.06 m0
Max eff. mass	0.15 m0
DOS eff. mass	0.09 m0
Crystal coordinates	[0.001, 0.000]
Warping parameter	0.040
Barrier height	> 358.2 meV
Distance to barrier	> 0.0171 Å-1

Electronic band structure (HSE06@PBE)

Property	Value
KVP: Band gap (HSE06) [eV]	1.77
KVP: Direct band gap (HSE06) [eV]	1.91
Valence band maximum wrt. vacuum level (HSE06)	-5.60 eV
Conduction band minimum wrt. vacuum level (HSE06)	-3.83 eV

Electronic band structure (G₀W₀@PBE)

Property	Value
Band gap (G₀W₀) [eV]	2.30
Direct band gap (G₀W₀) [eV]	2.47
Valence band maximum wrt. vacuum level (G₀W₀)	-6.10 eV
Conduction band minimum wrt. vacuum level (G₀W₀)	-3.80 eV

Born charges

ZInij	ux	uy	uz
Px	3.19	-0.00	-0.00
Py	-0.00	3.19	0.00
Pz	-0.00	-0.00	0.20

ZPij	ux	uy	uz
Px	-3.19	0.00	0.00
Py	0.00	-3.19	-0.00
Pz	0.00	0.00	-0.20

Second harmonic generation

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

Optical polarizability

Properties
Static interband polarizability at (x) [Å]	3.498
Static interband polarizability at (y) [Å]	3.498
Static interband polarizability at (z) [Å]	0.236
Plasma frequency (x) [Å0.5]	0.000
Plasma frequency (y) [Å0.5]	0.000

Infrared polarizability

Static polarizability	[Å]
Phonons only (x)	0.95
Phonons only (y)	0.95
Phonons only (z)	0.02
Total (phonons + electrons) (x)	4.44
Total (phonons + electrons) (y)	4.44
Total (phonons + electrons) (z)	0.26

Raman spectrum

Mode	Frequency (1/cm)	Degeneracy
Mode 1	0.1	3
Mode 2	126.3	1
Mode 3	344.	2

Optical absorption (BSE and RPA)

Property	Value
The exciton binding energy from the Bethe–Salpeter equation (BSE) [eV].	0.48

Bader charges

#	Chemical symbol	Charges [|e|]
0	In	0.79
1	P	-0.79

Piezoelectric tensor

cij (e/Ådim-1)	xx	yy	xy
x	0.00	0.00	-0.02
y	-0.01	0.03	0.00
z	0.02	0.02	-0.00

cclampedij (e/Ådim-1)	xx	yy	xy
x	0.00	0.00	0.18
y	0.18	-0.18	-0.00
z	0.00	0.00	-0.00

Shift current

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

Miscellaneous

Miscellaneous details
Unique ID	1InP-1
Number of atoms	2
Number of species	2
Formula	InP
Reduced formula	InP
Stoichiometry	AB
Unit cell area [Å2]	15.388
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB/InP/InP-c5672c6c1c78
Old uid	InP-c5672c6c1c78
Inversion symmetry	No
Layer group	p3m1
Layer group number	69
Structure origin	original03-18
Band gap [eV]	1.099
gap_dir	1.225
gap_dir_nosoc	1.280
Vacuum level [eV]	2.049
Fermi level [eV]	-2.584
minhessianeig	-0.000
Dynamically stable	Yes
Band gap (HSE06) [eV]	1.774
gap_dir_hse	1.910
vbm_hse	-3.556
cbm_hse	-1.781

Miscellaneous details
Band gap (G₀W₀) [eV]	2.300
gap_dir_gw	2.470
vbm_gw	-4.049
cbm_gw	-1.748
E_B	0.476
Static interband polarizability at (x) [Å]	3.498
Static interband polarizability at (y) [Å]	3.498
Static interband polarizability at (z) [Å]	0.236
Static polarizability (phonons) (x) [Å]	0.947
Static polarizability (phonons + electrons) (x) [Å]	4.444
Static polarizability (phonons) (y) [Å]	0.946
Static polarizability (phonons + electrons) (y) [Å]	4.444
Static polarizability (phonons) (z) [Å]	0.023
Static polarizability (phonons + electrons) (z) [Å]	0.259
Plasma frequency (x) [Å0.5]	0.000
Plasma frequency (y) [Å0.5]	0.000
Energy [eV]	-7.753
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]	0.432
Heat of formation [eV/atom]	0.187