Overview: Y₂Se₆

Structure info
Layer group	p4/nmm
Layer group number	64
Structure origin	Lyngby22_LDP

Stability
Energy above convex hull [eV/atom]	0.000
Heat of formation [eV/atom]	-1.217
Dynamically stable	Yes

Basic properties
Magnetic	No
Band gap (PBE) [eV]	0.000

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	3.920	0.000	0.000	Yes
2	-0.000	3.920	0.000	Yes
3	-0.000	-0.000	39.125	No

Lengths [Å]	3.920	3.920	39.125
Angles [°]	90.000	90.000	90.000

Crystal structure

Symmetries
2D Bravais type	Square (tp)
Layer group number	64
Layer group	p4/nmm
Space group number (bulk in AA-stacking)	129
Space group (bulk in AA-stacking)	P4/nmm
Point group	4/mmm
Inversion symmetry	Yes

Structure data
Formula	Y2Se6
Stoichiometry	AB3
Number of atoms	8
Unit cell area [Å2]	15.368
Thickness [Å]	8.664

Stability

Convex hull

Y2Se6 (2YSe3-1)
Heat of formation [eV/atom]	-1.22
Energy above convex hull [eV/atom]	0.00

Monolayers from C2DB
Y2Se6, (2YSe3-1)	-1.22 eV/atom
SeY (1SeY-1)	-1.08 eV/atom
YSe2 (1YSe2-1)	-0.92 eV/atom
Se2 (2Se-1)	0.21 eV/atom
Se2 (2Se-2)	0.29 eV/atom

Bulk crystals from OQMD123
SeY	-1.79 eV/atom
Se3	0.00 eV/atom
Y2	0.00 eV/atom

Phonons

Minimum eigenvalue of Hessian [eV/Ų]

-0.00

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	156.89	77.15	0.00
yy	77.15	156.89	0.00
xy	0.00	0.00	69.66

Stiffness tensor eigenvalues
Eigenvalue 0	69.66 N/m
Eigenvalue 1	79.73 N/m
Eigenvalue 2	234.04 N/m

Electronic bands

Band structure and DOS

Key values [eV]
Band gap (PBE)	0.000
Direct band gap (PBE)	0.000
Fermi level wrt. vacuum (PBE)	-5.400

Fermi surface

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Y	1.79
1	Y	1.79
2	Se	-0.30
3	Se	-0.30
4	Se	-0.30
5	Se	-0.30
6	Se	-1.19
7	Se	-1.19

Optical properties

Optical polarizability

Properties
Interband polarizability (x) [Å]	51.966
Interband polarizability (y) [Å]	51.966
Interband polarizability (z) [Å]	0.849

Miscellaneous

Miscellaneous details
Unique ID	2YSe3-1
Number of atoms	8
Number of species	2
Formula	Y2Se6
Reduced formula	YSe3
Stoichiometry	AB3
Unit cell area [Å2]	15.368
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB3/YSe3/Y2Se6-b507dbc56c8a
Old uid	Y2Se6-2ea07720d307
Space group (bulk in AA-stacking)	P4/nmm
Space group number (bulk in AA-stacking)	129
Point group	4/mmm
Inversion symmetry	Yes
Layer group number	64
Layer group	p4/nmm
2D Bravais type	Square (tp)
Thickness [Å]	8.664
Structure origin	Lyngby22_LDP

Miscellaneous details
Band gap (PBE) [eV]	0.000
Direct band gap (PBE) [eV]	0.000
gap_dir_nosoc	0.000
Vacuum level [eV]	3.782
Fermi level wrt. vacuum (PBE) [eV]	-5.400
minhessianeig	-0.000
Dynamically stable	Yes
Interband polarizability (x) [Å]	51.966
Interband polarizability (y) [Å]	51.966
Interband polarizability (z) [Å]	0.849
Energy [eV]	-40.015
Magnetic	No
Total magnetic moment [μB]	0.000
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]	0.000
Heat of formation [eV/atom]	-1.217