Atoms: InN

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

Stability
Energy above convex hull [eV/atom]	0.482
Heat of formation [eV/atom]	0.482
Dynamically stable	Yes

Basic properties
Magnetic state	NM
Band gap [eV]	0.616
Band gap (HSE06) [eV]	1.565
Band gap (G₀W₀) [eV]	1.914

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	3.575	0.000	0.000	Yes
2	-1.788	3.096	0.000	Yes
3	0.000	0.000	15.000	No

Lengths [Å]	3.575	3.575	15.000
Angles [°]	90.000	90.000	120.000

Convex hull

InN (1InN-1)
Heat of formation [eV/atom]	0.48
Energy above convex hull [eV/atom]	0.48

Monolayers from C2DB
InN, (1InN-1)	0.48 eV/atom
N14, (14N-1)	1.65 eV/atom

Bulk crystals from OQMD123
In	0.00 eV/atom
N8	0.00 eV/atom
In2N2	0.06 eV/atom

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	96.63	55.48	0.00
yy	55.25	96.41	-0.00
xy	0.00	0.00	41.18

Stiffness tensor eigenvalues
Eigenvalue 0	41.15 N/m
Eigenvalue 1	41.18 N/m
Eigenvalue 2	151.88 N/m

Phonons

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

Band structure and DOS

Effective masses

Property (VBM)	Value
Min eff. mass	1.56 m0
Max eff. mass	1.86 m0
DOS eff. mass	1.72 m0
Crystal coordinates	[0.333, 0.333]
Warping parameter	-0.007
Barrier height	> 37.4 meV
Distance to barrier	> 0.0202 Å-1

Property (CBM)	Value
Min eff. mass	0.10 m0
Max eff. mass	0.10 m0
DOS eff. mass	0.10 m0
Crystal coordinates	[0.000, -0.000]
Warping parameter	0.001
Barrier height	> 449.5 meV
Distance to barrier	> 0.0202 Å-1

Electronic band structure (HSE06@PBE)

Property	Value
KVP: Band gap (HSE06) [eV]	1.57
KVP: Direct band gap (HSE06) [eV]	1.57
Valence band maximum wrt. vacuum level (HSE06)	-5.62 eV
Conduction band minimum wrt. vacuum level (HSE06)	-4.05 eV

Electronic band structure (G₀W₀@PBE)

Property	Value
Band gap (G₀W₀) [eV]	1.91
Direct band gap (G₀W₀) [eV]	1.91
Valence band maximum wrt. vacuum level (G₀W₀)	-5.86 eV
Conduction band minimum wrt. vacuum level (G₀W₀)	-3.94 eV

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]	3.823
Static interband polarizability at (y) [Å]	3.823
Static interband polarizability at (z) [Å]	0.211
Plasma frequency (x) [Å0.5]	0.000
Plasma frequency (y) [Å0.5]	0.000

Raman spectrum

Mode	Frequency (1/cm)	Degeneracy
Mode 1	0.	3
Mode 2	133.2	1
Mode 3	601.1	2

Optical absorption (BSE and RPA)

Property	Value
The exciton binding energy from the Bethe–Salpeter equation (BSE) [eV].	0.52

Bader charges

#	Chemical symbol	Charges [|e|]
0	In	1.45
1	N	-1.45

Miscellaneous

Miscellaneous details
Unique ID	1InN-1
Number of atoms	2
Number of species	2
Formula	InN
Reduced formula	InN
Stoichiometry	AB
Unit cell area [Å2]	11.070
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB/InN/InN-8cf70870bc5b
Old uid	InN-8cf70870bc5b
Inversion symmetry	No
Layer group	p-6m2
Layer group number	78
Structure origin	original03-18
Band gap [eV]	0.616
gap_dir	0.658
gap_dir_nosoc	0.665
Vacuum level [eV]	2.077
Fermi level [eV]	-2.483
minhessianeig	-0.000
Dynamically stable	Yes
Band gap (HSE06) [eV]	1.565

Miscellaneous details
gap_dir_hse	1.565
vbm_hse	-3.540
cbm_hse	-1.975
Band gap (G₀W₀) [eV]	1.914
gap_dir_gw	1.914
vbm_gw	-3.778
cbm_gw	-1.864
E_B	0.517
Static interband polarizability at (x) [Å]	3.823
Static interband polarizability at (y) [Å]	3.823
Static interband polarizability at (z) [Å]	0.211
Plasma frequency (x) [Å0.5]	0.000
Plasma frequency (y) [Å0.5]	0.000
Energy [eV]	-10.151
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]	0.482
Heat of formation [eV/atom]	0.482