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Structure info
Layer group p-3m1
Layer group number 72
Structure origin original03-18
COD id of parent bulk structure COD 2004955
Stability
Energy above convex hull [eV/atom] 0.086
Heat of formation [eV/atom] -0.263
Dynamically stable Yes
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.000
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.019 -0.000 0.000 Yes
2 -2.009 3.480 0.000 Yes
3 -0.000 0.000 17.743 No
Lengths [Å] 4.019 4.019 17.743
Angles [°] 90.000 90.000 120.000

Symmetries
2D Bravais type Hexagonal (hp)
Layer group number 72
Layer group p-3m1
Space group number (bulk in AA-stacking) 164
Space group (bulk in AA-stacking) P-3m1
Point group -3m
Inversion symmetry Yes
Structure data
Formula PdTe2
Stoichiometry AB2
Number of atoms 3
Unit cell area [Å2] 13.986
Thickness [Å] 2.757

PdTe2 (1PdTe2-1)
Heat of formation [eV/atom] -0.26
Energy above convex hull [eV/atom] 0.09
Monolayers from C2DB
PdTe2, (1PdTe2-1) -0.26 eV/atom
Pd2Te4 (2PdTe2-1) -0.26 eV/atom
Pd2Te2 (2PdTe-1) -0.25 eV/atom
Pd2Te2 (2PdTe-2) -0.24 eV/atom
Pd2Te2 (2PdTe-3) -0.17 eV/atom
Pd2Te6 (2PdTe3-1) -0.15 eV/atom
PdTe2 (1PdTe2-2) -0.12 eV/atom
Pd2Te6 (2PdTe3-2) -0.12 eV/atom
PdTe2 (1PdTe2-3) -0.04 eV/atom
Pd2Te2 (2PdTe-4) 0.04 eV/atom
Pd2Te2 (2PdTe-5) 0.05 eV/atom
Te2 (2Te-1) 0.16 eV/atom
Te2 (2Te-2) 0.29 eV/atom
Bulk crystals from OQMD123
Pd2Te2 -0.38 eV/atom
Pd6Te4 -0.36 eV/atom
PdTe2 -0.35 eV/atom
Pd20Te7 -0.31 eV/atom
Pd26Te6 -0.24 eV/atom
Pd 0.00 eV/atom
Te3 0.00 eV/atom

AB2/1PdTe2/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

Cij (N/m) xx yy xy
xx 47.27 11.93 0.11
yy 11.88 47.36 0.12
xy 0.00 0.00 32.87
Stiffness tensor eigenvalues
Eigenvalue 0 32.87 N/m
Eigenvalue 1 35.41 N/m
Eigenvalue 2 59.22 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -4.317
DOS BZ

AB2/1PdTe2/1/fermi_surface.png

ZPdij ux uy uz
Px 2.30 -0.00 0.01
Py -0.00 2.30 -0.01
Pz 0.00 -0.00 -0.06
ZTeij ux uy uz
Px -1.15 0.00 -0.01
Py 0.00 -1.15 0.00
Pz 0.00 0.00 0.03
ZTeij ux uy uz
Px -1.15 0.00 -0.01
Py 0.00 -1.15 0.00
Pz -0.00 0.00 0.03

Atom No. Chemical symbol Charges [|e|]
0 Pd -0.22
1 Te 0.11
2 Te 0.11

AB2/1PdTe2/1/rpa-pol-x.png AB2/1PdTe2/1/rpa-pol-z.png
AB2/1PdTe2/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 18.785
Interband polarizability (y) [Å] 18.785
Interband polarizability (z) [Å] 0.428
Plasma frequency (x) [eV Å0.5] 0.000
Plasma frequency (y) [eV Å0.5] 0.000

AB2/1PdTe2/1/ir-pol-x.png AB2/1PdTe2/1/ir-pol-z.png
AB2/1PdTe2/1/ir-pol-y.png
Static polarizability [Å]
Phonons only (x) 0.55
Phonons only (y) 0.55
Phonons only (z) 0.00
Total (phonons + electrons) (x) 19.34
Total (phonons + electrons) (y) 19.33
Total (phonons + electrons) (z) 0.43

AB2/1PdTe2/1/Raman.png
Mode Frequency (1/cm) Degeneracy
Mode 1 0.1 3
Mode 2 119. 2
Mode 3 140.6 1
Mode 4 193.5 2
Mode 5 200.8 1

Miscellaneous details
Unique ID 1PdTe2-1
Number of atoms 3
Number of species 2
Formula PdTe2
Reduced formula PdTe2
Stoichiometry AB2
Unit cell area [Å2] 13.986
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB2/PdTe2/PdTe2-35832d269f3e
Old uid PdTe2-35832d269f3e
Space group (bulk in AA-stacking) P-3m1
Space group number (bulk in AA-stacking) 164
Point group -3m
Inversion symmetry Yes
Layer group number 72
Layer group p-3m1
2D Bravais type Hexagonal (hp)
Thickness [Å] 2.757
Structure origin original03-18
Band gap (PBE) [eV] 0.000
Direct band gap (PBE) [eV] 0.000
gap_dir_nosoc 0.551
Vacuum level [eV] 3.680
Miscellaneous details
Fermi level wrt. vacuum (PBE) [eV] -4.317
minhessianeig -0.000
Dynamically stable Yes
Interband polarizability (x) [Å] 18.785
Interband polarizability (y) [Å] 18.785
Interband polarizability (z) [Å] 0.428
Static polarizability (phonons) (x) [Å] 0.551
Static polarizability (phonons + electrons) (x) [Å] 19.336
Static polarizability (phonons) (y) [Å] 0.550
Static polarizability (phonons + electrons) (y) [Å] 19.335
Static polarizability (phonons) (z) [Å] 0.000
Static polarizability (phonons + electrons) (z) [Å] 0.428
Plasma frequency (x) [eV Å0.5] 0.000
Plasma frequency (y) [eV Å0.5] 0.000
Energy [eV] -11.018
COD id of parent bulk structure COD 2004955
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] 0.086
Heat of formation [eV/atom] -0.263