Atoms: Se₂Zn₂

Structure info
Layer group	p-3m1
Layer group number	72
Structure origin	original03-18

Stability
Energy above convex hull [eV/atom]	0.108
Heat of formation [eV/atom]	-0.610
Dynamically stable	Yes

Basic properties
Magnetic state	NM
Band gap [eV]	1.621
Band gap (HSE06) [eV]	2.634

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	4.075	0.000	0.000	Yes
2	-2.038	3.530	0.000	Yes
3	0.000	0.000	18.856	No

Lengths [Å]	4.075	4.076	18.856
Angles [°]	90.000	90.000	119.998

Convex hull

Se2Zn2 (2SeZn-1)
Heat of formation [eV/atom]	-0.61
Energy above convex hull [eV/atom]	0.11

Monolayers from C2DB
Se2Zn2, (2SeZn-1)	-0.61 eV/atom
Se2Zn2, (2SeZn-2)	-0.56 eV/atom
Se2Zn2, (2SeZn-3)	-0.18 eV/atom
Zn2Se4, (2ZnSe2-1)	-0.16 eV/atom
ZnSe2, (1ZnSe2-1)	-0.12 eV/atom
Se2, (2Se-1)	0.21 eV/atom
Se2, (2Se-2)	0.29 eV/atom

Bulk crystals from OQMD123
SeZn	-0.72 eV/atom
Se3	0.00 eV/atom
Zn2	0.00 eV/atom

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	57.39	19.87	-0.00
yy	20.34	57.56	0.00
xy	0.01	-0.01	37.85

Stiffness tensor eigenvalues
Eigenvalue 0	37.37 N/m
Eigenvalue 1	37.85 N/m
Eigenvalue 2	77.58 N/m

Phonons

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

Deformation potentials

DVB (eV)	xx	yy	xy
Γ	-3.02	-2.98	-0.00
X	1.80	1.83	-0.01
A1	1.80	1.83	-0.01
Y	0.94	-0.53	1.26
kVBM	-3.02	-2.98	-0.00

	xx	yy	xy
Band Gap	-5.18	-5.21	-0.01

DCB (eV)	xx	yy	xy
Γ	-8.19	-8.20	-0.01
X	2.64	2.69	-0.01
A1	2.64	2.69	-0.01
Y	-0.79	-9.01	7.11
kCBM	-8.19	-8.20	-0.01

Band structure and DOS

Effective masses

Property (VBM)	Value
Min eff. mass	0.31 m0
Max eff. mass	0.31 m0
DOS eff. mass	0.31 m0
Crystal coordinates	[0.000, -0.000]
Warping parameter	-0.000
Barrier height	> 109.0 meV
Distance to barrier	> 0.0177 Å-1

Property (CBM)	Value
Min eff. mass	0.15 m0
Max eff. mass	0.15 m0
DOS eff. mass	0.15 m0
Crystal coordinates	[-0.000, 0.000]
Warping parameter	0.000
Barrier height	> 297.9 meV
Distance to barrier	> 0.0177 Å-1

Electronic band structure (HSE06@PBE)

Property	Value
KVP: Band gap (HSE06) [eV]	2.63
KVP: Direct band gap (HSE06) [eV]	2.63
Valence band maximum wrt. vacuum level (HSE06)	-6.40 eV
Conduction band minimum wrt. vacuum level (HSE06)	-3.77 eV

Born charges

ZSeij	ux	uy	uz
Px	-2.16	0.00	0.00
Py	0.00	-2.16	-0.00
Pz	-0.00	0.00	-0.33

ZZnij	ux	uy	uz
Px	2.16	-0.00	-0.00
Py	-0.00	2.16	0.00
Pz	0.00	-0.00	0.33

ZSeij	ux	uy	uz
Px	-2.16	0.00	0.00
Py	0.00	-2.16	-0.00
Pz	0.00	0.00	-0.33

ZZnij	ux	uy	uz
Px	2.16	-0.00	-0.00
Py	-0.00	2.16	0.00
Pz	-0.00	0.00	0.33

Optical polarizability

Properties
Static interband polarizability at (x) [Å]	3.109
Static interband polarizability at (y) [Å]	3.088
Static interband polarizability at (z) [Å]	0.415
Plasma frequency (x) [Å0.5]	0.000
Plasma frequency (y) [Å0.5]	0.000

Infrared polarizability

Static polarizability	[Å]
Phonons only (x)	1.80
Phonons only (y)	1.80
Phonons only (z)	0.04
Total (phonons + electrons) (x)	4.91
Total (phonons + electrons) (y)	4.89
Total (phonons + electrons) (z)	0.46

Raman spectrum

Mode	Frequency (1/cm)	Degeneracy
Mode 1	0.	3
Mode 2	57.4	2
Mode 3	121.2	1
Mode 4	150.4	1
Mode 5	203.1	2
Mode 6	205.6	1
Mode 7	211.7	2

Bader charges

#	Chemical symbol	Charges [|e|]
0	Se	-0.71
1	Se	-0.71
2	Zn	0.71
3	Zn	0.71

Miscellaneous

Miscellaneous details
Unique ID	2SeZn-1
Number of atoms	4
Number of species	2
Formula	Se2Zn2
Reduced formula	SeZn
Stoichiometry	AB
Unit cell area [Å2]	14.384
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB/SeZn/Se2Zn2-4349b5bd2e79
Old uid	Se2Zn2-4349b5bd2e79
Inversion symmetry	Yes
Layer group	p-3m1
Layer group number	72
Structure origin	original03-18
Band gap [eV]	1.621
gap_dir	1.621
gap_dir_nosoc	1.752
Vacuum level [eV]	3.199
Fermi level [eV]	-1.717
minhessianeig	-0.000
Dynamically stable	Yes
Band gap (HSE06) [eV]	2.634

Miscellaneous details
gap_dir_hse	2.634
vbm_hse	-3.202
cbm_hse	-0.569
Static interband polarizability at (x) [Å]	3.109
Static interband polarizability at (y) [Å]	3.088
Static interband polarizability at (z) [Å]	0.415
Static polarizability (phonons) (x) [Å]	1.797
Static polarizability (phonons + electrons) (x) [Å]	4.906
Static polarizability (phonons) (y) [Å]	1.797
Static polarizability (phonons + electrons) (y) [Å]	4.885
Static polarizability (phonons) (z) [Å]	0.040
Static polarizability (phonons + electrons) (z) [Å]	0.456
Plasma frequency (x) [Å0.5]	0.000
Plasma frequency (y) [Å0.5]	0.000
Energy [eV]	-11.776
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]	0.108
Heat of formation [eV/atom]	-0.610