Overview: Y₂Te₆

Structure info
Layer group	p4/nmm
Layer group number	64
Structure origin	exfoliated02-21
ICSD id of parent bulk structure	ICSD 653175

Stability
Energy above convex hull [eV/atom]	0.000
Heat of formation [eV/atom]	-0.937
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	4.331	0.000	0.000	Yes
2	-0.000	4.331	0.000	Yes
3	-0.000	0.000	39.125	No

Lengths [Å]	4.331	4.331	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	Y2Te6
Stoichiometry	AB3
Number of atoms	8
Unit cell area [Å2]	18.761
Thickness [Å]	9.144

Stability

Convex hull

Y2Te6 (2YTe3-1)
Heat of formation [eV/atom]	-0.94
Energy above convex hull [eV/atom]	0.00

Monolayers from C2DB
Y2Te3 (1Y2Te3-1)	-1.40 eV/atom
Y2Te6, (2YTe3-1)	-0.94 eV/atom
YTe2 (1YTe2-1)	-0.63 eV/atom
Te2 (2Te-1)	0.16 eV/atom
Te2 (2Te-2)	0.29 eV/atom

Bulk crystals from OQMD123
TeY	-1.32 eV/atom
Te4Y2	-1.18 eV/atom
Te3	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	120.17	73.91	0.00
yy	73.91	120.17	0.00
xy	0.00	0.00	121.24

Stiffness tensor eigenvalues
Eigenvalue 0	46.26 N/m
Eigenvalue 1	121.24 N/m
Eigenvalue 2	194.07 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)	-4.757

Fermi surface

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Y	1.69
1	Y	1.69
2	Te	-0.29
3	Te	-0.29
4	Te	-0.29
5	Te	-0.29
6	Te	-1.11
7	Te	-1.11

Optical properties

Optical polarizability

Properties
Interband polarizability (x) [Å]	43.506
Interband polarizability (y) [Å]	43.506
Interband polarizability (z) [Å]	0.915
Plasma frequency (x) [eV Å0.5]	17.791
Plasma frequency (y) [eV Å0.5]	17.791

Miscellaneous

Miscellaneous details
Unique ID	2YTe3-1
Number of atoms	8
Number of species	2
Formula	Y2Te6
Reduced formula	YTe3
Stoichiometry	AB3
Unit cell area [Å2]	18.761
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/ICSD-COD/2el/Y4Te12
Old uid	Y2Te6-44ad14fa5d16
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]	9.144
Structure origin	exfoliated02-21
Band gap (PBE) [eV]	0.000

Miscellaneous details
Direct band gap (PBE) [eV]	0.000
gap_dir_nosoc	0.000
Vacuum level [eV]	3.791
Fermi level wrt. vacuum (PBE) [eV]	-4.757
minhessianeig	-0.000
Dynamically stable	Yes
Interband polarizability (x) [Å]	43.506
Interband polarizability (y) [Å]	43.506
Interband polarizability (z) [Å]	0.915
Plasma frequency (x) [eV Å0.5]	17.791
Plasma frequency (y) [eV Å0.5]	17.791
Energy [eV]	-36.111
ICSD id of parent bulk structure	ICSD 653175
Magnetic	No
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]	-0.937