Atoms: F₂Na₂O₂

Structure info
Layer group	p4/nmm
Layer group number	64
Structure origin	original03-18

Stability
Energy above convex hull [eV/atom]	0.786
Heat of formation [eV/atom]	-1.092
Dynamically stable	Yes

Basic properties
Magnetic state	NM
Band gap [eV]	2.813
Band gap (HSE06) [eV]	5.377

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	4.672	-0.000	0.000	Yes
2	-0.000	4.680	0.000	Yes
3	0.000	0.000	18.615	No

Lengths [Å]	4.672	4.680	18.615
Angles [°]	90.000	90.000	90.000

Convex hull

F2Na2O2 (2FNaO-1)
Heat of formation [eV/atom]	-1.09
Energy above convex hull [eV/atom]	0.79

Monolayers from C2DB
F3Na3, (3FNa-1)	-2.77 eV/atom
F2Na2, (2FNa-1)	-2.74 eV/atom
F2Na2, (2FNa-2)	-2.66 eV/atom
F2Na2O2, (2FNaO-1)	-1.09 eV/atom
F2Na2O2, (2FNaO-2)	-1.09 eV/atom
Na4O8, (4NaO2-1)	-0.79 eV/atom
Na4O12, (4NaO3-1)	-0.63 eV/atom
Na2O2, (2NaO-1)	-0.61 eV/atom
F2Na2O4, (2FNaO2-1)	-0.03 eV/atom
Na, (1Na-1)	0.26 eV/atom
Na, (1Na-2)	0.31 eV/atom

Bulk crystals from OQMD123
FNa	-2.82 eV/atom
Na2O	-1.23 eV/atom
Na6O6	-1.10 eV/atom
Na2O4	-0.78 eV/atom
NaO3	-0.60 eV/atom
F4	0.00 eV/atom
Na2	0.00 eV/atom
O8	0.00 eV/atom

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	26.63	13.29	0.00
yy	12.34	26.12	0.00
xy	-0.00	0.00	19.73

Stiffness tensor eigenvalues
Eigenvalue 0	13.57 N/m
Eigenvalue 1	19.73 N/m
Eigenvalue 2	39.19 N/m

Phonons

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

Deformation potentials

DVB (eV)	xx	yy	xy
Γ	2.08	2.06	-0.00
X	1.22	1.95	-0.00
S	2.38	2.35	-0.00
Y	1.86	1.24	-0.01
kVBM	2.08	2.06	-0.00

	xx	yy	xy
Band Gap	0.16	0.12	-0.00

DCB (eV)	xx	yy	xy
Γ	2.25	2.19	-0.00
X	1.81	2.18	-0.00
S	2.05	1.97	-0.01
Y	2.24	1.73	-0.00
kCBM	2.25	2.19	-0.00

Band structure and DOS

Effective masses

Property (VBM)	Value
Min eff. mass	4.18 m0
Max eff. mass	4.88 m0
DOS eff. mass	4.52 m0
Crystal coordinates	[0.001, 0.001]
Warping parameter	-0.007
Barrier height	> 8.4 meV
Distance to barrier	> 0.018 Å-1

Property (CBM)	Value
Min eff. mass	3.25 m0
Max eff. mass	3.25 m0
DOS eff. mass	3.25 m0
Crystal coordinates	[0.001, 0.001]
Warping parameter	0.003
Barrier height	> 14.5 meV
Distance to barrier	> 0.0178 Å-1

Electronic band structure (HSE06@PBE)

Property	Value
KVP: Band gap (HSE06) [eV]	5.38
KVP: Direct band gap (HSE06) [eV]	5.38
Valence band maximum wrt. vacuum level (HSE06)	-7.79 eV
Conduction band minimum wrt. vacuum level (HSE06)	-2.41 eV

Born charges

ZNaij	ux	uy	uz
Px	1.06	0.00	0.00
Py	0.00	1.06	0.00
Pz	-0.00	-0.00	0.46

ZOij	ux	uy	uz
Px	-0.72	-0.00	-0.00
Py	-0.00	-0.72	0.00
Pz	-0.00	0.00	0.02

ZOij	ux	uy	uz
Px	-0.72	-0.00	0.00
Py	-0.00	-0.72	-0.00
Pz	0.00	-0.00	0.02

ZNaij	ux	uy	uz
Px	1.06	0.00	-0.00
Py	0.00	1.06	-0.00
Pz	0.00	0.00	0.46

ZFij	ux	uy	uz
Px	-0.34	0.00	0.00
Py	0.00	-0.34	-0.00
Pz	0.00	-0.00	-0.48

ZFij	ux	uy	uz
Px	-0.34	0.00	-0.00
Py	0.00	-0.34	0.00
Pz	-0.00	0.00	-0.48

Optical polarizability

Properties
Static interband polarizability at (x) [Å]	0.234
Static interband polarizability at (y) [Å]	0.234
Static interband polarizability at (z) [Å]	0.161
Plasma frequency (x) [Å0.5]	0.000
Plasma frequency (y) [Å0.5]	0.000

Infrared polarizability

Static polarizability	[Å]
Phonons only (x)	0.72
Phonons only (y)	0.75
Phonons only (z)	0.15
Total (phonons + electrons) (x)	0.95
Total (phonons + electrons) (y)	0.98
Total (phonons + electrons) (z)	0.31

Bader charges

#	Chemical symbol	Charges [|e|]
0	Na	0.89
1	Na	0.89
2	O	-0.54
3	F	-0.35
4	O	-0.53
5	F	-0.35

Piezoelectric tensor

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

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

Miscellaneous

Miscellaneous details
Unique ID	2FNaO-1
Number of atoms	6
Number of species	3
Formula	F2Na2O2
Reduced formula	FNaO
Stoichiometry	ABC
Unit cell area [Å2]	21.864
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/ABC/FNaO/F2Na2O2-feda03610e19
Old uid	F2Na2O2-feda03610e19
Inversion symmetry	Yes
Layer group	p4/nmm
Layer group number	64
Structure origin	original03-18
Band gap [eV]	2.813
gap_dir	2.813
gap_dir_nosoc	2.826
Vacuum level [eV]	1.151
Fermi level [eV]	-3.598
minhessianeig	-0.000
Dynamically stable	Yes
Band gap (HSE06) [eV]	5.377

Miscellaneous details
gap_dir_hse	5.377
vbm_hse	-6.636
cbm_hse	-1.259
Static interband polarizability at (x) [Å]	0.234
Static interband polarizability at (y) [Å]	0.234
Static interband polarizability at (z) [Å]	0.161
Static polarizability (phonons) (x) [Å]	0.718
Static polarizability (phonons + electrons) (x) [Å]	0.952
Static polarizability (phonons) (y) [Å]	0.750
Static polarizability (phonons + electrons) (y) [Å]	0.984
Static polarizability (phonons) (z) [Å]	0.148
Static polarizability (phonons + electrons) (z) [Å]	0.309
Plasma frequency (x) [Å0.5]	0.000
Plasma frequency (y) [Å0.5]	0.000
Energy [eV]	-22.590
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]	0.786
Heat of formation [eV/atom]	-1.092