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Structure info
Layer group p2_1/b11
Layer group number 17
Structure origin original03-18
Stability
Energy above convex hull [eV/atom] 0.093
Heat of formation [eV/atom] -0.257
Dynamically stable Yes
Basic properties
Magnetic No
Band gap (PBE) [eV] 1.212
Band gap (HSE06) [eV] 1.743
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 6.139 0.000 0.000 Yes
2 -0.000 6.428 0.000 Yes
3 0.000 0.000 16.589 No
Lengths [Å] 6.139 6.428 16.589
Angles [°] 90.000 90.000 90.000

Symmetries
2D Bravais type Rectangular (op)
Layer group number 17
Layer group p2_1/b11
Space group number (bulk in AA-stacking) 14
Space group (bulk in AA-stacking) P2_1/c
Point group 2/m
Inversion symmetry Yes
Structure data
Formula Pd2Te4
Stoichiometry AB2
Number of atoms 6
Unit cell area [Å2] 39.464
Thickness [Å] 1.684

Pd2Te4 (2PdTe2-1)
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

materials/AB2/2PdTe2/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

DVB [eV] xx yy xy
Γ -0.16 0.51 0.00
X -1.41 -1.14 -0.00
S -2.02 2.02 -0.00
Y -0.74 -1.88 -0.00
kVBM -1.07 -0.73 0.00
xx yy xy
Band gap [eV] -5.57 -6.02 0.00
DCB [eV] xx yy xy
Γ -4.35 -3.70 0.00
X -1.01 -1.16 -0.00
S -6.64 -6.75 0.00
Y -3.18 -4.64 0.00
kCBM -6.64 -6.75 0.00

Cij (N/m) xx yy xy
xx 23.94 1.23 0.00
yy 0.68 51.63 0.00
xy 0.00 0.00 36.08
Stiffness tensor eigenvalues
Eigenvalue 0 23.91 N/m
Eigenvalue 1 36.08 N/m
Eigenvalue 2 51.66 N/m

Key values [eV]
Band gap (PBE) 1.212
Direct band gap (PBE) 1.253
Valence band maximum wrt. vacuum (PBE) -5.124
Conduction band minimum wrt. vacuum (PBE) -3.912
DOS BZ

Key values [eV]
Band gap (HSE06) 1.743
Direct band gap (HSE06) 1.857
Valence band maximum wrt. vacuum (HSE06) -5.618
Conduction band minimum wrt. vacuum (HSE06) -3.875

VBM
Property (VBM) Value
Min eff. mass 0.52 m0
Max eff. mass 11.79 m0
DOS eff. mass 2.47 m0
Crystal coordinates [0.345, 0.000]
Warping parameter -0.000
Barrier height > 2.1 meV
Distance to barrier > 0.0103 Å-1
CBM
Property (CBM) Value
Min eff. mass 0.26 m0
Max eff. mass 4.80 m0
DOS eff. mass 1.11 m0
Crystal coordinates [0.500, 0.500]
Warping parameter 0.003
Barrier height > 3.5 meV
Distance to barrier > 0.0102 Å-1

ZPdij ux uy uz
Px -2.12 -0.03 -0.23
Py 0.45 -1.95 -0.23
Pz 0.10 0.00 -0.10
ZTeij ux uy uz
Px 1.06 0.68 -0.12
Py 0.84 0.97 0.11
Pz -0.01 -0.00 0.05
ZTeij ux uy uz
Px 1.06 0.68 -0.12
Py 0.84 0.97 0.11
Pz -0.01 -0.00 0.05
ZPdij ux uy uz
Px -2.12 0.03 0.23
Py -0.45 -1.95 -0.23
Pz -0.10 0.00 -0.10
ZTeij ux uy uz
Px 1.06 -0.68 0.12
Py -0.84 0.97 0.11
Pz 0.01 -0.00 0.05
ZTeij ux uy uz
Px 1.06 -0.68 0.12
Py -0.84 0.97 0.11
Pz 0.01 -0.00 0.05

Atom No. Chemical symbol Charges [|e|]
0 Pd -0.21
1 Pd -0.21
2 Te 0.11
3 Te 0.11
4 Te 0.10
5 Te 0.10

materials/AB2/2PdTe2/1/rpa-pol-x.png materials/AB2/2PdTe2/1/rpa-pol-z.png
materials/AB2/2PdTe2/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 4.934
Interband polarizability (y) [Å] 5.911
Interband polarizability (z) [Å] 0.301
Plasma frequency (x) [eV Å0.5] 0.000
Plasma frequency (y) [eV Å0.5] 0.000

materials/AB2/2PdTe2/1/ir-pol-x.png materials/AB2/2PdTe2/1/ir-pol-z.png
materials/AB2/2PdTe2/1/ir-pol-y.png
Static polarizability [Å]
Phonons only (x) 0.84
Phonons only (y) 0.80
Phonons only (z) 0.00
Total (phonons + electrons) (x) 5.77
Total (phonons + electrons) (y) 6.71
Total (phonons + electrons) (z) 0.30

materials/AB2/2PdTe2/1/Raman.png
Mode Frequency (1/cm) Degeneracy
Mode 1 0.1 3
Mode 2 59.4 1
Mode 3 67.3 1
Mode 4 87.7 1
Mode 5 101.1 2
Mode 6 104.5 2
Mode 7 149.5 1
Mode 8 164.7 1
Mode 9 182.3 1
Mode 10 190.1 2
Mode 11 203.8 1
Mode 12 217.9 1
Mode 13 227.6 1

Miscellaneous details
Unique ID 2PdTe2-1
Number of atoms 6
Number of species 2
Formula Pd2Te4
Reduced formula PdTe2
Stoichiometry AB2
Unit cell area [Å2] 39.464
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB2/PdTe2/Pd2Te4-7af34a9daaff
Old uid Pd2Te4-7af34a9daaff
Space group (bulk in AA-stacking) P2_1/c
Space group number (bulk in AA-stacking) 14
Point group 2/m
Inversion symmetry Yes
Layer group number 17
Layer group p2_1/b11
2D Bravais type Rectangular (op)
Thickness [Å] 1.684
Structure origin original03-18
Band gap (PBE) [eV] 1.212
Direct band gap (PBE) [eV] 1.253
gap_dir_nosoc 1.276
Vacuum level [eV] 2.763
Fermi level wrt. vacuum (PBE) [eV] -4.518
Valence band maximum wrt. vacuum (PBE) [eV] -5.124
Conduction band minimum wrt. vacuum (PBE) [eV] -3.912
Miscellaneous details
minhessianeig -0.000
Dynamically stable Yes
Band gap (HSE06) [eV] 1.743
Direct band gap (HSE06) [eV] 1.857
Fermi level wrt. vacuum (HSE) [eV] -4.744
Valence band maximum wrt. vacuum (HSE06) [eV] -5.618
Conduction band minimum wrt. vacuum (HSE06) [eV] -3.875
Interband polarizability (x) [Å] 4.934
Interband polarizability (y) [Å] 5.911
Interband polarizability (z) [Å] 0.301
Static polarizability (phonons) (x) [Å] 0.835
Static polarizability (phonons + electrons) (x) [Å] 5.770
Static polarizability (phonons) (y) [Å] 0.802
Static polarizability (phonons + electrons) (y) [Å] 6.713
Static polarizability (phonons) (z) [Å] 0.003
Static polarizability (phonons + electrons) (z) [Å] 0.304
Plasma frequency (x) [eV Å0.5] 0.000
Plasma frequency (y) [eV Å0.5] 0.000
Energy [eV] -21.999
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] 0.093
Heat of formation [eV/atom] -0.257
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