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 |
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 |
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 |
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 |
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 |
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 |
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 |
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 |
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 |