Atoms: 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 state	NM
Band gap [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

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

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

Phonons

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

Electronic band structure and density of states

Fermi surface

Optical polarizability

Properties
Static interband polarizability at (x) [Å]	43.506
Static interband polarizability at (y) [Å]	43.506
Static interband polarizability at (z) [Å]	0.915
Plasma frequency (x) [Å0.5]	17.791
Plasma frequency (y) [Å0.5]	17.791

Bader-charge analysis

#	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

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
Magnetic state	NM
Spin axis	z
Old uid	Y2Te6-44ad14fa5d16
Inversion symmetry	Yes
Layer group	p4/nmm
Layer group number	64
Structure origin	exfoliated02-21
Band gap [eV]	0.000

Miscellaneous details
gap_dir	0.000
gap_dir_nosoc	0.000
Vacuum level [eV]	3.791
Fermi level [eV]	-0.966
minhessianeig	-0.000
Dynamically stable	Yes
Static interband polarizability at (x) [Å]	43.506
Static interband polarizability at (y) [Å]	43.506
Static interband polarizability at (z) [Å]	0.915
Plasma frequency (x) [Å0.5]	17.791
Plasma frequency (y) [Å0.5]	17.791
Energy [eV]	-36.111
ICSD id of parent bulk structure	ICSD 653175
Energy above convex hull [eV/atom]	0.000
Heat of formation [eV/atom]	-0.937