Overview: YTe₂

Structure info
Layer group	p-4m2
Layer group number	59
Structure origin	original03-18

Stability
Energy above convex hull [eV/atom]	0.560
Heat of formation [eV/atom]	-0.632
Dynamically stable	No

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	4.200	-0.000	0.000	Yes
2	0.000	4.200	0.000	Yes
3	-0.000	0.000	19.639	No

Lengths [Å]	4.200	4.200	19.639
Angles [°]	90.000	90.000	90.000

Crystal structure

Symmetries
2D Bravais type	Square (tp)
Layer group number	59
Layer group	p-4m2
Space group number (bulk in AA-stacking)	115
Space group (bulk in AA-stacking)	P-4m2
Point group	-42m
Inversion symmetry	No

Structure data
Formula	YTe2
Stoichiometry	AB2
Number of atoms	3
Unit cell area [Å2]	17.638
Thickness [Å]	4.115

Stability

Convex hull

YTe2 (1YTe2-1)
Heat of formation [eV/atom]	-0.63
Energy above convex hull [eV/atom]	0.56

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]

-1.12

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	9.46	7.32	-0.00
yy	7.35	9.42	-0.00
xy	0.00	0.00	-6.64

Stiffness tensor eigenvalues
Eigenvalue 0	-6.64 N/m
Eigenvalue 1	2.10 N/m
Eigenvalue 2	16.78 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)	-5.710

Fermi surface

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Y	1.66
1	Te	-0.83
2	Te	-0.83

Optical properties

Optical polarizability

Properties
Interband polarizability (x) [Å]	32.121
Interband polarizability (y) [Å]	32.170
Interband polarizability (z) [Å]	0.462
Plasma frequency (x) [eV Å0.5]	6.694
Plasma frequency (y) [eV Å0.5]	6.715

Miscellaneous

Miscellaneous details
Unique ID	1YTe2-1
Number of atoms	3
Number of species	2
Formula	YTe2
Reduced formula	YTe2
Stoichiometry	AB2
Unit cell area [Å2]	17.638
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB2/YTe2/YTe2-2ba035142cd7
Old uid	YTe2-2ba035142cd7
Space group (bulk in AA-stacking)	P-4m2
Space group number (bulk in AA-stacking)	115
Point group	-42m
Inversion symmetry	No
Layer group number	59
Layer group	p-4m2
2D Bravais type	Square (tp)
Thickness [Å]	4.115
Structure origin	original03-18
Band gap (PBE) [eV]	0.000

Miscellaneous details
Direct band gap (PBE) [eV]	0.000
gap_dir_nosoc	0.000
Vacuum level [eV]	3.148
Fermi level wrt. vacuum (PBE) [eV]	-5.710
minhessianeig	-1.120
Dynamically stable	No
Interband polarizability (x) [Å]	32.121
Interband polarizability (y) [Å]	32.170
Interband polarizability (z) [Å]	0.462
Plasma frequency (x) [eV Å0.5]	6.694
Plasma frequency (y) [eV Å0.5]	6.715
Energy [eV]	-12.998
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]	0.560
Heat of formation [eV/atom]	-0.632