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 |
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 | |
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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 |
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 |
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 |
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 |
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 |
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 |