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Structure info
Layer group p-6m2
Layer group number 78
Structure origin Wang23
Stability
Energy above convex hull [eV/atom] 0.000
Heat of formation [eV/atom] -1.396
Dynamically stable Yes
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.912
Band gap (HSE06) [eV] 1.625
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.376 -0.309 0.000 Yes
2 2.455 3.636 0.000 Yes
3 -0.000 0.000 22.242 No
Lengths [Å] 4.387 4.387 22.242
Angles [°] 90.000 90.000 60.012

Symmetries
2D Bravais type Hexagonal (hp)
Layer group number 78
Layer group p-6m2
Space group number (bulk in AA-stacking) 187
Space group (bulk in AA-stacking) P-6m2
Point group -6m2
Inversion symmetry No
Structure data
Formula Y2Te3
Stoichiometry A2B3
Number of atoms 5
Unit cell area [Å2] 16.670
Thickness [Å] 7.187

Y2Te3 (1Y2Te3-1)
Heat of formation [eV/atom] -1.40
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

A2B3/1Y2Te3/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

Cij (N/m) xx yy xy
xx 55.62 16.07 0.05
yy 16.37 55.90 0.13
xy -0.05 0.00 39.92
Stiffness tensor eigenvalues
Eigenvalue 0 39.54 N/m
Eigenvalue 1 39.93 N/m
Eigenvalue 2 71.98 N/m

cij [e/Å] xx yy xy
x 0.04 -0.04 0.23
y 0.18 -0.17 -0.05
z -0.00 -0.00 0.00
cijclamped [e/Å] xx yy xy
x -0.02 0.02 -0.12
y -0.12 0.12 0.02
z -0.00 0.00 0.00

Key values [eV]
Band gap (PBE) 0.912
Direct band gap (PBE) 1.346
Valence band maximum wrt. vacuum (PBE) -5.458
Conduction band minimum wrt. vacuum (PBE) -4.545
DOS BZ

Key values [eV]
Band gap (HSE06) 1.625
Direct band gap (HSE06) 2.166
Valence band maximum wrt. vacuum (HSE06) -5.841
Conduction band minimum wrt. vacuum (HSE06) -4.215

ZYij ux uy uz
Px 4.13 -0.00 -0.00
Py -0.00 4.13 -0.00
Pz 0.00 0.00 0.46
ZTeij ux uy uz
Px -2.69 0.00 0.00
Py 0.00 -2.70 0.00
Pz -0.00 -0.00 -0.26
ZTeij ux uy uz
Px -2.87 -0.00 -0.00
Py -0.00 -2.87 0.00
Pz -0.00 -0.00 -0.41
ZYij ux uy uz
Px 4.13 -0.00 0.00
Py -0.00 4.13 0.00
Pz -0.00 -0.00 0.46
ZTeij ux uy uz
Px -2.69 0.00 -0.00
Py 0.00 -2.70 -0.00
Pz 0.00 0.00 -0.26

Atom No. Chemical symbol Charges [|e|]
0 Y 1.73
1 Y 1.73
2 Te -1.07
3 Te -1.07
4 Te -1.32

A2B3/1Y2Te3/1/rpa-pol-x.png A2B3/1Y2Te3/1/rpa-pol-z.png
A2B3/1Y2Te3/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 6.454
Interband polarizability (y) [Å] 6.464
Interband polarizability (z) [Å] 0.687

A2B3/1Y2Te3/1/ir-pol-x.png A2B3/1Y2Te3/1/ir-pol-z.png
A2B3/1Y2Te3/1/ir-pol-y.png
Static polarizability [Å]
Phonons only (x) 7.79
Phonons only (y) 7.79
Phonons only (z) 0.05
Total (phonons + electrons) (x) 14.24
Total (phonons + electrons) (y) 14.25
Total (phonons + electrons) (z) 0.74

Miscellaneous details
Unique ID 1Y2Te3-1
Number of atoms 5
Number of species 2
Formula Y2Te3
Reduced formula Y2Te3
Stoichiometry A2B3
Unit cell area [Å2] 16.670
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/A2B3/Y2Te3/Y2Te3-1d70374a01f1
Old uid Y2Te3-92322be98b10
Space group (bulk in AA-stacking) P-6m2
Space group number (bulk in AA-stacking) 187
Point group -6m2
Inversion symmetry No
Layer group number 78
Layer group p-6m2
2D Bravais type Hexagonal (hp)
Thickness [Å] 7.187
Structure origin Wang23
Band gap (PBE) [eV] 0.912
Direct band gap (PBE) [eV] 1.346
gap_dir_nosoc 1.673
Vacuum level [eV] 4.923
Fermi level wrt. vacuum (PBE) [eV] -5.001
Valence band maximum wrt. vacuum (PBE) [eV] -5.458
Conduction band minimum wrt. vacuum (PBE) [eV] -4.545
Miscellaneous details
minhessianeig -0.000
Dynamically stable Yes
Band gap (HSE06) [eV] 1.625
Direct band gap (HSE06) [eV] 2.166
Fermi level wrt. vacuum (HSE) [eV] -5.028
Valence band maximum wrt. vacuum (HSE06) [eV] -5.841
Conduction band minimum wrt. vacuum (HSE06) [eV] -4.215
Interband polarizability (x) [Å] 6.454
Interband polarizability (y) [Å] 6.464
Interband polarizability (z) [Å] 0.687
Static polarizability (phonons) (x) [Å] 7.788
Static polarizability (phonons + electrons) (x) [Å] 14.242
Static polarizability (phonons) (y) [Å] 7.786
Static polarizability (phonons + electrons) (y) [Å] 14.250
Static polarizability (phonons) (z) [Å] 0.050
Static polarizability (phonons + electrons) (z) [Å] 0.736
Energy [eV] -25.976
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] -1.396